5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C104H110F7N29O8 — CID 158548553

IUPAC5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)Cc4ccncc4)cc3)c(=O)[nH]2)c(F)cc1F.Cc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)Cc4nccn4C)cc3)c(=O)[nH]2)c(F)cc1F.NCCCN(Cc1ccncc1)Cc1ccc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)cc1.NCCCNCc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)cc1
InChIInChI=1S/C28H28F3N7O3.C28H29F2N7O2.C27H30F2N8O2.C21H23N7O/c29-28(30,31)41-24-5-2-1-4-23(24)35-27(40)37-26-34-16-22(25(39)36-26)21-8-6-19(7-9-21)17-38(15-3-12-32)18-20-10-13-33-14-11-20;1-18-13-25(24(30)14-23(18)29)34-28(39)36-27-33-15-22(26(38)35-27)21-5-3-19(4-6-21)16-37(12-2-9-31)17-20-7-10-32-11-8-20;1-17-12-23(22(29)13-21(17)28)33-27(39)35-26-32-14-20(25(38)34-26)19-6-4-18(5-7-19)15-37(10-3-8-30)16-24-31-9-11-36(24)2;22-10-3-11-23-12-14-6-8-15(9-7-14)16-13-24-20(27-19(16)29)28-21-25-17-4-1-2-5-18(17)26-21/h1-2,4-11,13-14,16H,3,12,15,17-18,32H2,(H3,34,35,36,37,39,40);3-8,10-11,13-15H,2,9,12,16-17,31H2,1H3,(H3,33,34,35,36,38,39);4-7,9,11-14H,3,8,10,15-16,30H2,1-2H3,(H3,32,33,34,35,38,39);1-2,4-9,13,23H,3,10-12,22H2,(H3,24,25,26,27,28,29)
InChIKeyHPKWGEHGEBOUGK-UHFFFAOYSA-N
MW2027.20 g/mol
LogP15.39
Rot. Bonds39

About 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 158548553) has the molecular formula C104H110F7N29O8 and a molecular weight of 2027.20 g/mol. Its IUPAC name is 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID158548553
Molecular FormulaC104H110F7N29O8
Molecular Weight2027.20 g/mol
Exact Mass2025.90
IUPAC Name5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)Cc4ccncc4)cc3)c(=O)[nH]2)c(F)cc1F.Cc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)Cc4nccn4C)cc3)c(=O)[nH]2)c(F)cc1F.NCCCN(Cc1ccncc1)Cc1ccc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)cc1.NCCCNCc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)cc1
InChIInChI=1S/C28H28F3N7O3.C28H29F2N7O2.C27H30F2N8O2.C21H23N7O/c29-28(30,31)41-24-5-2-1-4-23(24)35-27(40)37-26-34-16-22(25(39)36-26)21-8-6-19(7-9-21)17-38(15-3-12-32)18-20-10-13-33-14-11-20;1-18-13-25(24(30)14-23(18)29)34-28(39)36-27-33-15-22(26(38)35-27)21-5-3-19(4-6-21)16-37(12-2-9-31)17-20-7-10-32-11-8-20;1-17-12-23(22(29)13-21(17)28)33-27(39)35-26-32-14-20(25(38)34-26)19-6-4-18(5-7-19)15-37(10-3-8-30)16-24-31-9-11-36(24)2;22-10-3-11-23-12-14-6-8-15(9-7-14)16-13-24-20(27-19(16)29)28-21-25-17-4-1-2-5-18(17)26-21/h1-2,4-11,13-14,16H,3,12,15,17-18,32H2,(H3,34,35,36,37,39,40);3-8,10-11,13-15H,2,9,12,16-17,31H2,1H3,(H3,33,34,35,36,38,39);4-7,9,11-14H,3,8,10,15-16,30H2,1-2H3,(H3,32,33,34,35,38,39);1-2,4-9,13,23H,3,10-12,22H2,(H3,24,25,26,27,28,29)
InChIKeyHPKWGEHGEBOUGK-UHFFFAOYSA-N
XLogP15.39
TPSA525.76 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002027.20
LogP ≤ 515.39
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 158548553) is 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is Cc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)Cc4ccncc4)cc3)c(=O)[nH]2)c(F)cc1F.Cc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)Cc4nccn4C)cc3)c(=O)[nH]2)c(F)cc1F.NCCCN(Cc1ccncc1)Cc1ccc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)cc1.NCCCNCc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)cc1.
What is the InChIKey of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is HPKWGEHGEBOUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3.C28H29F2N7O2.C27H30F2N8O2.C21H23N7O/c29-28(30,31)41-24-5-2-1-4-23(24)35-27(40)37-26-34-16-22(25(39)36-26)21-8-6-19(7-9-21)17-38(15-3-12-32)18-20-10-13-33-14-11-20;1-18-13-25(24(30)14-23(18)29)34-28(39)36-27-33-15-22(26(38)35-27)21-5-3-19(4-6-21)16-37(12-2-9-31)17-20-7-10-32-11-8-20;1-17-12-23(22(29)13-21(17)28)33-27(39)35-26-32-14-20(25(38)34-26)19-6-4-18(5-7-19)15-37(10-3-8-30)16-24-31-9-11-36(24)2;22-10-3-11-23-12-14-6-8-15(9-7-14)16-13-24-20(27-19(16)29)28-21-25-17-4-1-2-5-18(17)26-21/h1-2,4-11,13-14,16H,3,12,15,17-18,32H2,(H3,34,35,36,37,39,40);3-8,10-11,13-15H,2,9,12,16-17,31H2,1H3,(H3,33,34,35,36,38,39);4-7,9,11-14H,3,8,10,15-16,30H2,1-2H3,(H3,32,33,34,35,38,39);1-2,4-9,13,23H,3,10-12,22H2,(H3,24,25,26,27,28,29).
What are the key properties of 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 2027.20 g/mol, XLogP of 15.39, 39 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminopropylamino)methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one;1-[5-[4-[[3-aminopropyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea;1-[5-[4-[[3-aminopropyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 158548553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).