2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide

C28H29N7O3 — CID 122633855

IUPAC2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2)ccc1C
InChIInChI=1S/C28H29N7O3/c1-16-8-10-19(13-23(16)29)33-28-31-15-22(25(30-3)35-28)27(37)34-24-14-20(11-9-17(24)2)32-26(36)18-6-5-7-21(12-18)38-4/h5-15H,29H2,1-4H3,(H,32,36)(H,34,37)(H2,30,31,33,35)
InChIKeyPCZFPCRINJTEHW-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.97
Rot. Bonds8

About 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide

2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (PubChem CID 122633855) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
PubChem CID122633855
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2)ccc1C
InChIInChI=1S/C28H29N7O3/c1-16-8-10-19(13-23(16)29)33-28-31-15-22(25(30-3)35-28)27(37)34-24-14-20(11-9-17(24)2)32-26(36)18-6-5-7-21(12-18)38-4/h5-15H,29H2,1-4H3,(H,32,36)(H,34,37)(H2,30,31,33,35)
InChIKeyPCZFPCRINJTEHW-UHFFFAOYSA-N
XLogP4.97
TPSA143.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (CID 122633855) is 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2)ccc1C.
What is the InChIKey of 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is PCZFPCRINJTEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-16-8-10-19(13-23(16)29)33-28-31-15-22(25(30-3)35-28)27(37)34-24-14-20(11-9-17(24)2)32-26(36)18-6-5-7-21(12-18)38-4/h5-15H,29H2,1-4H3,(H,32,36)(H,34,37)(H2,30,31,33,35).
What are the key properties of 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylanilino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).