4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

C27H27N5O3 — CID 89434811

IUPAC4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Nc3cccc(OC)c3)nc2Cc2cccc(N)c2)cc1
InChIInChI=1S/C27H27N5O3/c1-34-22-11-9-18(10-12-22)16-29-26(33)24-17-30-27(31-21-7-4-8-23(15-21)35-2)32-25(24)14-19-5-3-6-20(28)13-19/h3-13,15,17H,14,16,28H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyUNIRKPCIIRDYNN-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.34
Rot. Bonds9

About 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 89434811) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID89434811
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(Nc3cccc(OC)c3)nc2Cc2cccc(N)c2)cc1
InChIInChI=1S/C27H27N5O3/c1-34-22-11-9-18(10-12-22)16-29-26(33)24-17-30-27(31-21-7-4-8-23(15-21)35-2)32-25(24)14-19-5-3-6-20(28)13-19/h3-13,15,17H,14,16,28H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyUNIRKPCIIRDYNN-UHFFFAOYSA-N
XLogP4.34
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607
N-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959741
5-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282450
N-benzyl-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109303842
N-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109305700
4-amino-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81242597
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
1-N-[(3-aminophenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10293708
6-N-(3-methoxyphenyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109098040
N-[(3,4-dimethoxyphenyl)methyl]-6-(3-methoxyanilino)pyridine-3-carboxamide
CID 109159951
N-benzyl-6-(3-methoxyanilino)pyridazine-3-carboxamide
CID 109117932
5-(3-fluoroanilino)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190439

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 89434811) is 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2cnc(Nc3cccc(OC)c3)nc2Cc2cccc(N)c2)cc1.
What is the InChIKey of 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is UNIRKPCIIRDYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-34-22-11-9-18(10-12-22)16-29-26(33)24-17-30-27(31-21-7-4-8-23(15-21)35-2)32-25(24)14-19-5-3-6-20(28)13-19/h3-13,15,17H,14,16,28H2,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89434811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).