2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide

C22H23ClN4O — CID 109328240

IUPAC2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2cccc(Cl)c2)nc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C22H23ClN4O/c1-16-13-20(21(28)24-12-11-17-9-6-10-19(23)14-17)26-22(25-16)27(2)15-18-7-4-3-5-8-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,28)
InChIKeyIAXNLFLOKXKOKJ-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.05
Rot. Bonds7

About 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide

2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109328240) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109328240
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2cccc(Cl)c2)nc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C22H23ClN4O/c1-16-13-20(21(28)24-12-11-17-9-6-10-19(23)14-17)26-22(25-16)27(2)15-18-7-4-3-5-8-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,28)
InChIKeyIAXNLFLOKXKOKJ-UHFFFAOYSA-N
XLogP4.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(methyl)amino]-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328220
2-[benzyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328218
2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112917093
N-[2-(3-chlorophenyl)ethyl]-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321614
N-[2-(3-chlorophenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322327
2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109334319
2-[benzyl(methyl)amino]-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319475
N-[2-(3-chlorophenyl)ethyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325463
N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326060
2-[benzyl(methyl)amino]-6-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109328260
2-[butyl(methyl)amino]-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109331713
2-[benzyl(methyl)amino]-N-cyclohexyl-6-methylpyrimidine-4-carboxamide
CID 109322795

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (CID 109328240) is 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCc2cccc(Cl)c2)nc(N(C)Cc2ccccc2)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is IAXNLFLOKXKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16-13-20(21(28)24-12-11-17-9-6-10-19(23)14-17)26-22(25-16)27(2)15-18-7-4-3-5-8-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,28).
What are the key properties of 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109328240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).