6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide

C22H23ClN4O — CID 112846435

IUPAC6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(Cl)c2)cc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-8-5-4-6-9-17)21-13-20(24-16(3)25-21)22(28)26-19-11-7-10-18(23)12-19/h4-13,15H,14H2,1-3H3,(H,26,28)
InChIKeyBZVWBURUFRAMDC-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.11
Rot. Bonds6

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

6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112846435) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112846435
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(Cl)c2)cc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-8-5-4-6-9-17)21-13-20(24-16(3)25-21)22(28)26-19-11-7-10-18(23)12-19/h4-13,15H,14H2,1-3H3,(H,26,28)
InChIKeyBZVWBURUFRAMDC-UHFFFAOYSA-N
XLogP5.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[benzyl(propan-2-yl)amino]-N-(3-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112846438
6-[benzyl(propan-2-yl)amino]-N-(2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112846437
6-[benzyl(propan-2-yl)amino]-2-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 112846418
6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366753
2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109333030
N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 112846465
[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362945
6-[benzyl(propan-2-yl)amino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109354113
5-[benzyl(propan-2-yl)amino]-N-phenylpyrazine-2-carboxamide
CID 109287716
N-(3-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311663
6-[benzyl(ethyl)amino]-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109370607
4-[benzyl(propan-2-yl)sulfamoyl]-N-(3-chlorophenyl)benzamide
CID 16833688

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide (CID 112846435) is 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)Nc2cccc(Cl)c2)cc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is BZVWBURUFRAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15(2)27(14-17-8-5-4-6-9-17)21-13-20(24-16(3)25-21)22(28)26-19-11-7-10-18(23)12-19/h4-13,15H,14H2,1-3H3,(H,26,28).
What are the key properties of 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide?
6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112846435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).