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

C29H29N7O6 — CID 122633684

IUPACN-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C
InChIInChI=1S/C29H29N7O6/c1-16-6-8-19(32-27(37)18-10-21(41-4)14-22(11-18)42-5)12-24(16)34-28(38)23-15-31-29(35-26(23)30-3)33-20-9-7-17(2)25(13-20)36(39)40/h6-15H,1-5H3,(H,32,37)(H,34,38)(H2,30,31,33,35)
InChIKeyORFNDVRLMKJBFQ-UHFFFAOYSA-N
MW571.59 g/mol
LogP5.31
Rot. Bonds10

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

N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (PubChem CID 122633684) has the molecular formula C29H29N7O6 and a molecular weight of 571.59 g/mol. Its IUPAC name is N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
PubChem CID122633684
Molecular FormulaC29H29N7O6
Molecular Weight571.59 g/mol
Exact Mass571.22
IUPAC NameN-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C
InChIInChI=1S/C29H29N7O6/c1-16-6-8-19(32-27(37)18-10-21(41-4)14-22(11-18)42-5)12-24(16)34-28(38)23-15-31-29(35-26(23)30-3)33-20-9-7-17(2)25(13-20)36(39)40/h6-15H,1-5H3,(H,32,37)(H,34,38)(H2,30,31,33,35)
InChIKeyORFNDVRLMKJBFQ-UHFFFAOYSA-N
XLogP5.31
TPSA169.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (CID 122633684) is N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C.
What is the InChIKey of N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The InChIKey is ORFNDVRLMKJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O6/c1-16-6-8-19(32-27(37)18-10-21(41-4)14-22(11-18)42-5)12-24(16)34-28(38)23-15-31-29(35-26(23)30-3)33-20-9-7-17(2)25(13-20)36(39)40/h6-15H,1-5H3,(H,32,37)(H,34,38)(H2,30,31,33,35).
What are the key properties of N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).