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

C22H23ClN4O — CID 109333030

IUPAC2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)nc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)22-24-16(3)13-20(26-22)21(28)25-19-11-9-18(23)10-12-19/h4-13,15H,14H2,1-3H3,(H,25,28)
InChIKeyUJABQDWPHQFADD-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.11
Rot. Bonds6

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

2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109333030) 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-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109333030
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)nc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)22-24-16(3)13-20(26-22)21(28)25-19-11-9-18(23)10-12-19/h4-13,15H,14H2,1-3H3,(H,25,28)
InChIKeyUJABQDWPHQFADD-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(propan-2-yl)amino]-6-methyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109321059
2-[benzyl(methyl)amino]-6-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109328260
2-[benzyl(propan-2-yl)amino]-6-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109330248
2-[benzyl(propan-2-yl)amino]-N-cyclopentyl-6-methylpyrimidine-4-carboxamide
CID 109322163
2-[benzyl(methyl)amino]-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109328285
2-[benzyl(propan-2-yl)amino]-N-(3-methoxypropyl)-6-methylpyrimidine-4-carboxamide
CID 109324083
2-[benzyl(ethyl)amino]-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329511
N-(4-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311664
2-[benzyl(ethyl)amino]-N-(4-ethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109329524
6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112846435
2-[benzyl(propan-2-yl)amino]-6-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109325335
2-[benzyl(ethyl)amino]-N-[(4-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329023

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109333030) is 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(Cl)cc2)nc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is UJABQDWPHQFADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)22-24-16(3)13-20(26-22)21(28)25-19-11-9-18(23)10-12-19/h4-13,15H,14H2,1-3H3,(H,25,28).
What are the key properties of 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-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 2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109333030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).