2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide

C22H23ClN4O — CID 109263371

IUPAC2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(N(Cc3ccccc3)C(C)C)nc2)cc1Cl
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)22-24-12-18(13-25-22)21(28)26-19-10-9-16(3)20(23)11-19/h4-13,15H,14H2,1-3H3,(H,26,28)
InChIKeyFVFFCVOTDVIKIG-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.11
Rot. Bonds6

About 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide

2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide (PubChem CID 109263371) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
PubChem CID109263371
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(N(Cc3ccccc3)C(C)C)nc2)cc1Cl
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)22-24-12-18(13-25-22)21(28)26-19-10-9-16(3)20(23)11-19/h4-13,15H,14H2,1-3H3,(H,26,28)
InChIKeyFVFFCVOTDVIKIG-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

2-[benzyl(methyl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109256820
2-[benzyl(propan-2-yl)amino]-N-propylpyrimidine-5-carboxamide
CID 109246544
2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257599
5-[benzyl(ethyl)amino]-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 109234873
2-[benzyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109256823
5-[benzyl(ethyl)amino]-N-(3-chloro-4-methylphenyl)pyrazine-2-carboxamide
CID 109282885
2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109333030
2-[benzyl(methylsulfonyl)amino]-N-(3-chloro-4-methylphenyl)benzamide
CID 1107749
N-(3-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311663
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231
N-(4-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311664
2-[benzyl(ethyl)amino]-N-(5-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109258482

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide (CID 109263371) is 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(N(Cc3ccccc3)C(C)C)nc2)cc1Cl.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide?
The InChIKey is FVFFCVOTDVIKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)22-24-12-18(13-25-22)21(28)26-19-10-9-16(3)20(23)11-19/h4-13,15H,14H2,1-3H3,(H,26,28).
What are the key properties of 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide?
2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-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 2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109263371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).