N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C31H31N7O4 — CID 122633365

IUPACN-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccccc4OC)ccc3C)c(NC)n2)ccc1C
InChIInChI=1S/C31H31N7O4/c1-6-27(39)36-24-16-21(14-12-18(24)2)35-31-33-17-23(28(32-4)38-31)30(41)37-25-15-20(13-11-19(25)3)34-29(40)22-9-7-8-10-26(22)42-5/h6-17H,1H2,2-5H3,(H,34,40)(H,36,39)(H,37,41)(H2,32,33,35,38)
InChIKeyFQUCXILNJASZQL-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.52
Rot. Bonds10

About N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 122633365) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID122633365
Molecular FormulaC31H31N7O4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC NameN-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccccc4OC)ccc3C)c(NC)n2)ccc1C
InChIInChI=1S/C31H31N7O4/c1-6-27(39)36-24-16-21(14-12-18(24)2)35-31-33-17-23(28(32-4)38-31)30(41)37-25-15-20(13-11-19(25)3)34-29(40)22-9-7-8-10-26(22)42-5/h6-17H,1H2,2-5H3,(H,34,40)(H,36,39)(H,37,41)(H2,32,33,35,38)
InChIKeyFQUCXILNJASZQL-UHFFFAOYSA-N
XLogP5.52
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 122633365) is N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccccc4OC)ccc3C)c(NC)n2)ccc1C.
What is the InChIKey of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is FQUCXILNJASZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-6-27(39)36-24-16-21(14-12-18(24)2)35-31-33-17-23(28(32-4)38-31)30(41)37-25-15-20(13-11-19(25)3)34-29(40)22-9-7-8-10-26(22)42-5/h6-17H,1H2,2-5H3,(H,34,40)(H,36,39)(H,37,41)(H2,32,33,35,38).
What are the key properties of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122633365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).