2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide

C20H19ClN4O3 — CID 109309907

IUPAC2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccnc(Nc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C20H19ClN4O3/c1-27-17-8-3-13(11-18(17)28-2)12-23-19(26)16-9-10-22-20(25-16)24-15-6-4-14(21)5-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyHOYGEQKFPSDLSR-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.82
Rot. Bonds7

About 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide

2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109309907) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109309907
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccnc(Nc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C20H19ClN4O3/c1-27-17-8-3-13(11-18(17)28-2)12-23-19(26)16-9-10-22-20(25-16)24-15-6-4-14(21)5-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyHOYGEQKFPSDLSR-UHFFFAOYSA-N
XLogP3.82
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109309906
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109306011
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109309729
2-[(3,4-dimethoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304602
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109309895
2-(cyclopentylamino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109297894
2-(3,4-dimethoxyanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305458
2-(4-chloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295039
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62234893
methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109306111
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluoroanilino)pyridine-2-carboxamide
CID 109215529
2-[(3,4-dimethoxyphenyl)methylamino]-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303450

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide (CID 109309907) is 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide is COc1ccc(CNC(=O)c2ccnc(Nc3ccc(Cl)cc3)n2)cc1OC.
What is the InChIKey of 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is HOYGEQKFPSDLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-27-17-8-3-13(11-18(17)28-2)12-23-19(26)16-9-10-22-20(25-16)24-15-6-4-14(21)5-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide?
2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109309907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).