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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide

C107H102F2N20O10 — CID 158600141

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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide

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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide (PubChem CID 158600141) has the molecular formula C107H102F2N20O10 and a molecular weight of 1866.12 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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide
• PubChem CID: 158600141
• Molecular Formula: C107H102F2N20O10
• Molecular Weight: 1866.12 g/mol
• Exact Mass: 1864.81
• IUPAC Name: 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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide
• SMILES: 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)c1ccc2c(c1)OC(F)(F)O2.COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Cc4cccc(N)c4)nc3)c2)c1.Cc1cc(C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Cc4cccc(N)c4)nc3)c2)c1
• InChI: InChI=1S/C28H23F2N5O3.C28H27N5O4.C28H27N5O2.C23H25N5O/c1-16-6-8-21(34-17(2)19-7-9-24-25(12-19)38-28(29,30)37-24)13-23(16)27(36)35-22-14-32-26(33-15-22)11-18-4-3-5-20(31)10-18;1-17-7-8-21(32-27(34)19-11-23(36-2)14-24(12-19)37-3)13-25(17)28(35)33-22-15-30-26(31-16-22)10-18-5-4-6-20(29)9-18;1-17-9-18(2)11-21(10-17)27(34)32-23-8-7-19(3)25(14-23)28(35)33-24-15-30-26(31-16-24)13-20-5-4-6-22(29)12-20;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/h3-10,12-15,34H,2,11,31H2,1H3,(H,35,36);4-9,11-16H,10,29H2,1-3H3,(H,32,34)(H,33,35);4-12,14-16H,13,29H2,1-3H3,(H,32,34)(H,33,35);5-10,12-14,27H,3-4,11,24H2,1-2H3,(H,28,29)
• InChIKey: HVNMKIOTIIMHSO-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 442.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.12
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide?

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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide (CID 158600141) 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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide.

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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide?

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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide 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)c1ccc2c(c1)OC(F)(F)O2.COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Cc4cccc(N)c4)nc3)c2)c1.Cc1cc(C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Cc4cccc(N)c4)nc3)c2)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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide?

The InChIKey is HVNMKIOTIIMHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O3.C28H27N5O4.C28H27N5O2.C23H25N5O/c1-16-6-8-21(34-17(2)19-7-9-24-25(12-19)38-28(29,30)37-24)13-23(16)27(36)35-22-14-32-26(33-15-22)11-18-4-3-5-20(31)10-18;1-17-7-8-21(32-27(34)19-11-23(36-2)14-24(12-19)37-3)13-25(17)28(35)33-22-15-30-26(31-16-22)10-18-5-4-6-20(29)9-18;1-17-9-18(2)11-21(10-17)27(34)32-23-8-7-19(3)25(14-23)28(35)33-24-15-30-26(31-16-24)13-20-5-4-6-22(29)12-20;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/h3-10,12-15,34H,2,11,31H2,1H3,(H,35,36);4-9,11-16H,10,29H2,1-3H3,(H,32,34)(H,33,35);4-12,14-16H,13,29H2,1-3H3,(H,32,34)(H,33,35);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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide?

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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide has a molecular weight of 1866.12 g/mol, XLogP of 19.72, 28 rotatable bonds, 12 hydrogen bond donors, and 24 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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide is sourced from PubChem (CID 158600141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).