N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide

C102H98ClF3N20O4 — CID 157347775

IUPACN-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
SMILESC=C(CC)Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)C1CC1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1ccc(C(F)(F)F)cc1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C28H24F3N5O.C27H24ClN5O.C24H25N5O.C23H25N5O/c1-17-6-11-23(35-18(2)20-7-9-21(10-8-20)28(29,30)31)14-25(17)27(37)36-24-15-33-26(34-16-24)13-19-4-3-5-22(32)12-19;1-17-9-10-23(32-18(2)20-6-4-7-21(28)13-20)14-25(17)27(34)33-24-15-30-26(31-16-24)12-19-5-3-8-22(29)11-19;1-15-6-9-20(28-16(2)18-7-8-18)12-22(15)24(30)29-21-13-26-23(27-14-21)11-17-4-3-5-19(25)10-17;1-4-16(3)27-19-9-8-15(2)21(12-19)23(29)28-20-13-25-22(26-14-20)11-17-6-5-7-18(24)10-17/h3-12,14-16,35H,2,13,32H2,1H3,(H,36,37);3-11,13-16,32H,2,12,29H2,1H3,(H,33,34);3-6,9-10,12-14,18,28H,2,7-8,11,25H2,1H3,(H,29,30);5-10,12-14,27H,3-4,11,24H2,1-2H3,(H,28,29)
InChIKeyBHEFGUNTXXEGTN-UHFFFAOYSA-N
MW1760.49 g/mol
LogP21.35
Rot. Bonds28

About N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide

N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide (PubChem CID 157347775) has the molecular formula C102H98ClF3N20O4 and a molecular weight of 1760.49 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
PubChem CID157347775
Molecular FormulaC102H98ClF3N20O4
Molecular Weight1760.49 g/mol
Exact Mass1758.77
IUPAC NameN-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
SMILESC=C(CC)Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)C1CC1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1ccc(C(F)(F)F)cc1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C28H24F3N5O.C27H24ClN5O.C24H25N5O.C23H25N5O/c1-17-6-11-23(35-18(2)20-7-9-21(10-8-20)28(29,30)31)14-25(17)27(37)36-24-15-33-26(34-16-24)13-19-4-3-5-22(32)12-19;1-17-9-10-23(32-18(2)20-6-4-7-21(28)13-20)14-25(17)27(34)33-24-15-30-26(31-16-24)12-19-5-3-8-22(29)11-19;1-15-6-9-20(28-16(2)18-7-8-18)12-22(15)24(30)29-21-13-26-23(27-14-21)11-17-4-3-5-19(25)10-17;1-4-16(3)27-19-9-8-15(2)21(12-19)23(29)28-20-13-25-22(26-14-20)11-17-6-5-7-18(24)10-17/h3-12,14-16,35H,2,13,32H2,1H3,(H,36,37);3-11,13-16,32H,2,12,29H2,1H3,(H,33,34);3-6,9-10,12-14,18,28H,2,7-8,11,25H2,1H3,(H,29,30);5-10,12-14,27H,3-4,11,24H2,1-2H3,(H,28,29)
InChIKeyBHEFGUNTXXEGTN-UHFFFAOYSA-N
XLogP21.35
TPSA371.72 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.49
LogP ≤ 521.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide with MolForge

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Related Compounds

N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
CID 71555942
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[(3-chlorobenzoyl)amino]-2-methylbenzamide
CID 71556002
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
CID 169174336
2-amino-N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
CID 169174343
N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazino-pyrimidin-4-yl)amino]pyrazin-2-yl]vinyl]benzamide;2,2,2-trifluoroacetic acid
CID 24816493
N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-3-chloro-2,6-difluorobenzamide
CID 16117903
N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-3-chloro-2-fluorobenzamide
CID 16118611
N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-3-chloro-2,4-difluorobenzamide
CID 16118745
4-[2-(4-Benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
CID 18469967
3-[[3-(6-acetamidopyrimidin-4-yl)pyridin-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 24743387
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 58327814
2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 59381888

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide?
The IUPAC name of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide (CID 157347775) is N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide is C=C(CC)Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)C1CC1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1ccc(C(F)(F)F)cc1.C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide?
The InChIKey is BHEFGUNTXXEGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O.C27H24ClN5O.C24H25N5O.C23H25N5O/c1-17-6-11-23(35-18(2)20-7-9-21(10-8-20)28(29,30)31)14-25(17)27(37)36-24-15-33-26(34-16-24)13-19-4-3-5-22(32)12-19;1-17-9-10-23(32-18(2)20-6-4-7-21(28)13-20)14-25(17)27(34)33-24-15-30-26(31-16-24)12-19-5-3-8-22(29)11-19;1-15-6-9-20(28-16(2)18-7-8-18)12-22(15)24(30)29-21-13-26-23(27-14-21)11-17-4-3-5-19(25)10-17;1-4-16(3)27-19-9-8-15(2)21(12-19)23(29)28-20-13-25-22(26-14-20)11-17-6-5-7-18(24)10-17/h3-12,14-16,35H,2,13,32H2,1H3,(H,36,37);3-11,13-16,32H,2,12,29H2,1H3,(H,33,34);3-6,9-10,12-14,18,28H,2,7-8,11,25H2,1H3,(H,29,30);5-10,12-14,27H,3-4,11,24H2,1-2H3,(H,28,29).
What are the key properties of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide?
N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide has a molecular weight of 1760.49 g/mol, XLogP of 21.35, 28 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide is sourced from PubChem (CID 157347775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).