1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

C132H157F10N39O12S — CID 158243217

IUPAC1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ncc(-c3ccc(CNCCCN)c(C(F)(F)F)c3)c(=O)[nH]2)cc1.Cc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCNC(N)=O)cc2)c(=O)[nH]1.Cc1ccccc1NC(=O)Nc1ncc(CCN2CC[C@H](N)C2)c(=O)[nH]1.Cc1ccccc1NC(=O)Nc1ncc(CCN2CC[C@H](NCCCN)C2)c(=O)[nH]1.NCCCN(CCCN)Cc1ccc(-c2cnc(Nc3nc4ccccc4s3)[nH]c2=O)cc1F.NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)cc1C(F)(F)F
InChIInChI=1S/C24H28FN7OS.C23H22F6N6O2.C23H25F3N6O2.C23H27N7O3.C21H31N7O2.C18H24N6O2/c25-19-13-16(7-8-17(19)15-32(11-3-9-26)12-4-10-27)18-14-28-23(30-22(18)33)31-24-29-20-5-1-2-6-21(20)34-24;24-22(25,26)16-4-1-2-5-18(16)33-21(37)35-20-32-12-15(19(36)34-20)13-6-7-14(11-31-9-3-8-30)17(10-13)23(27,28)29;1-14-3-7-17(8-4-14)30-22(34)32-21-29-13-18(20(33)31-21)15-5-6-16(12-28-10-2-9-27)19(11-15)23(24,25)26;1-15-5-2-3-6-19(15)28-23(33)30-22-27-14-18(20(31)29-22)17-9-7-16(8-10-17)13-25-11-4-12-26-21(24)32;1-15-5-2-3-6-18(15)25-21(30)27-20-24-13-16(19(29)26-20)7-11-28-12-8-17(14-28)23-10-4-9-22;1-12-4-2-3-5-15(12)21-18(26)23-17-20-10-13(16(25)22-17)6-8-24-9-7-14(19)11-24/h1-2,5-8,13-14H,3-4,9-12,15,26-27H2,(H2,28,29,30,31,33);1-2,4-7,10,12,31H,3,8-9,11,30H2,(H3,32,33,34,35,36,37);3-8,11,13,28H,2,9-10,12,27H2,1H3,(H3,29,30,31,32,33,34);2-3,5-10,14,25H,4,11-13H2,1H3,(H3,24,26,32)(H3,27,28,29,30,31,33);2-3,5-6,13,17,23H,4,7-12,14,22H2,1H3,(H3,24,25,26,27,29,30);2-5,10,14H,6-9,11,19H2,1H3,(H3,20,21,22,23,25,26)/t;;;;17-;14-/m....00/s1
InChIKeyGFUOXMKBIANXOR-XOCBXDPTSA-N
MW2704.02 g/mol
LogP16.94
Rot. Bonds50

About 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (PubChem CID 158243217) has the molecular formula C132H157F10N39O12S and a molecular weight of 2704.02 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
PubChem CID158243217
Molecular FormulaC132H157F10N39O12S
Molecular Weight2704.02 g/mol
Exact Mass2702.24
IUPAC Name1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ncc(-c3ccc(CNCCCN)c(C(F)(F)F)c3)c(=O)[nH]2)cc1.Cc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCNC(N)=O)cc2)c(=O)[nH]1.Cc1ccccc1NC(=O)Nc1ncc(CCN2CC[C@H](N)C2)c(=O)[nH]1.Cc1ccccc1NC(=O)Nc1ncc(CCN2CC[C@H](NCCCN)C2)c(=O)[nH]1.NCCCN(CCCN)Cc1ccc(-c2cnc(Nc3nc4ccccc4s3)[nH]c2=O)cc1F.NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)cc1C(F)(F)F
InChIInChI=1S/C24H28FN7OS.C23H22F6N6O2.C23H25F3N6O2.C23H27N7O3.C21H31N7O2.C18H24N6O2/c25-19-13-16(7-8-17(19)15-32(11-3-9-26)12-4-10-27)18-14-28-23(30-22(18)33)31-24-29-20-5-1-2-6-21(20)34-24;24-22(25,26)16-4-1-2-5-18(16)33-21(37)35-20-32-12-15(19(36)34-20)13-6-7-14(11-31-9-3-8-30)17(10-13)23(27,28)29;1-14-3-7-17(8-4-14)30-22(34)32-21-29-13-18(20(33)31-21)15-5-6-16(12-28-10-2-9-27)19(11-15)23(24,25)26;1-15-5-2-3-6-19(15)28-23(33)30-22-27-14-18(20(31)29-22)17-9-7-16(8-10-17)13-25-11-4-12-26-21(24)32;1-15-5-2-3-6-18(15)25-21(30)27-20-24-13-16(19(29)26-20)7-11-28-12-8-17(14-28)23-10-4-9-22;1-12-4-2-3-5-15(12)21-18(26)23-17-20-10-13(16(25)22-17)6-8-24-9-7-14(19)11-24/h1-2,5-8,13-14H,3-4,9-12,15,26-27H2,(H2,28,29,30,31,33);1-2,4-7,10,12,31H,3,8-9,11,30H2,(H3,32,33,34,35,36,37);3-8,11,13,28H,2,9-10,12,27H2,1H3,(H3,29,30,31,32,33,34);2-3,5-10,14,25H,4,11-13H2,1H3,(H3,24,26,32)(H3,27,28,29,30,31,33);2-3,5-6,13,17,23H,4,7-12,14,22H2,1H3,(H3,24,25,26,27,29,30);2-5,10,14H,6-9,11,19H2,1H3,(H3,20,21,22,23,25,26)/t;;;;17-;14-/m....00/s1
InChIKeyGFUOXMKBIANXOR-XOCBXDPTSA-N
XLogP16.94
TPSA774.15 Ų
H-Bond Donors29
H-Bond Acceptors34
Rotatable Bonds50
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002704.02
LogP ≤ 516.94
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea with MolForge

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Related Compounds

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US9783573, Example 20
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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (CID 158243217) is 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ncc(-c3ccc(CNCCCN)c(C(F)(F)F)c3)c(=O)[nH]2)cc1.Cc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCNC(N)=O)cc2)c(=O)[nH]1.Cc1ccccc1NC(=O)Nc1ncc(CCN2CC[C@H](N)C2)c(=O)[nH]1.Cc1ccccc1NC(=O)Nc1ncc(CCN2CC[C@H](NCCCN)C2)c(=O)[nH]1.NCCCN(CCCN)Cc1ccc(-c2cnc(Nc3nc4ccccc4s3)[nH]c2=O)cc1F.NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
The InChIKey is GFUOXMKBIANXOR-XOCBXDPTSA-N. The full InChI is InChI=1S/C24H28FN7OS.C23H22F6N6O2.C23H25F3N6O2.C23H27N7O3.C21H31N7O2.C18H24N6O2/c25-19-13-16(7-8-17(19)15-32(11-3-9-26)12-4-10-27)18-14-28-23(30-22(18)33)31-24-29-20-5-1-2-6-21(20)34-24;24-22(25,26)16-4-1-2-5-18(16)33-21(37)35-20-32-12-15(19(36)34-20)13-6-7-14(11-31-9-3-8-30)17(10-13)23(27,28)29;1-14-3-7-17(8-4-14)30-22(34)32-21-29-13-18(20(33)31-21)15-5-6-16(12-28-10-2-9-27)19(11-15)23(24,25)26;1-15-5-2-3-6-19(15)28-23(33)30-22-27-14-18(20(31)29-22)17-9-7-16(8-10-17)13-25-11-4-12-26-21(24)32;1-15-5-2-3-6-18(15)25-21(30)27-20-24-13-16(19(29)26-20)7-11-28-12-8-17(14-28)23-10-4-9-22;1-12-4-2-3-5-15(12)21-18(26)23-17-20-10-13(16(25)22-17)6-8-24-9-7-14(19)11-24/h1-2,5-8,13-14H,3-4,9-12,15,26-27H2,(H2,28,29,30,31,33);1-2,4-7,10,12,31H,3,8-9,11,30H2,(H3,32,33,34,35,36,37);3-8,11,13,28H,2,9-10,12,27H2,1H3,(H3,29,30,31,32,33,34);2-3,5-10,14,25H,4,11-13H2,1H3,(H3,24,26,32)(H3,27,28,29,30,31,33);2-3,5-6,13,17,23H,4,7-12,14,22H2,1H3,(H3,24,25,26,27,29,30);2-5,10,14H,6-9,11,19H2,1H3,(H3,20,21,22,23,25,26)/t;;;;17-;14-/m....00/s1.
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?
1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea has a molecular weight of 2704.02 g/mol, XLogP of 16.94, 50 rotatable bonds, 29 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethyl)phenyl]urea;1-[5-[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;1-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea;2-(1,3-benzothiazol-2-ylamino)-5-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-1H-pyrimidin-6-one;1-[5-[4-[[3-(carbamoylamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 158243217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).