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

C29H31N7O4 — CID 122633688

IUPAC2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C
InChIInChI=1S/C29H31N7O4/c1-16-6-8-19(12-24(16)30)34-29-32-15-23(26(31-3)36-29)28(38)35-25-13-20(9-7-17(25)2)33-27(37)18-10-21(39-4)14-22(11-18)40-5/h6-15H,30H2,1-5H3,(H,33,37)(H,35,38)(H2,31,32,34,36)
InChIKeyWSRSVFZZRWEDRI-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.98
Rot. Bonds9

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

2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (PubChem CID 122633688) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
PubChem CID122633688
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C
InChIInChI=1S/C29H31N7O4/c1-16-6-8-19(12-24(16)30)34-29-32-15-23(26(31-3)36-29)28(38)35-25-13-20(9-7-17(25)2)33-27(37)18-10-21(39-4)14-22(11-18)40-5/h6-15H,30H2,1-5H3,(H,33,37)(H,35,38)(H2,31,32,34,36)
InChIKeyWSRSVFZZRWEDRI-UHFFFAOYSA-N
XLogP4.98
TPSA152.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (CID 122633688) is 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C.
What is the InChIKey of 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is WSRSVFZZRWEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-16-6-8-19(12-24(16)30)34-29-32-15-23(26(31-3)36-29)28(38)35-25-13-20(9-7-17(25)2)33-27(37)18-10-21(39-4)14-22(11-18)40-5/h6-15H,30H2,1-5H3,(H,33,37)(H,35,38)(H2,31,32,34,36).
What are the key properties of 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylanilino)-N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).