6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide

C21H21ClN4O2 — CID 109349168

IUPAC6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NCCc3cccc(Cl)c3)ncn2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-28-18-7-5-16(6-8-18)13-24-21(27)19-12-20(26-14-25-19)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyXHWZRCPCPQMERN-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.72
Rot. Bonds8

About 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide

6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109349168) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109349168
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NCCc3cccc(Cl)c3)ncn2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-28-18-7-5-16(6-8-18)13-24-21(27)19-12-20(26-14-25-19)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyXHWZRCPCPQMERN-UHFFFAOYSA-N
XLogP3.72
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(3-chlorophenyl)ethylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348414
N-[(4-chlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348753
N-[(4-methoxyphenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109349158
6-[2-(3-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350566
N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109346649
N-[2-(3-chlorophenyl)ethyl]-6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348867
6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109339838
6-[3-(dimethylamino)propylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109344701
6-[2-(3-methoxyphenyl)ethylamino]-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109348949
6-[2-(3-methoxyphenyl)ethylamino]-N-pentylpyrimidine-4-carboxamide
CID 109351295
6-[2-(4-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351005
N-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348377

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide (CID 109349168) is 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide is COc1ccc(CNC(=O)c2cc(NCCc3cccc(Cl)c3)ncn2)cc1.
What is the InChIKey of 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is XHWZRCPCPQMERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-18-7-5-16(6-8-18)13-24-21(27)19-12-20(26-14-25-19)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109349168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).