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

C22H23ClN4O — CID 109348774

IUPAC6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1cc(C(=O)NCc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C22H23ClN4O/c1-16(2)27(14-18-6-4-3-5-7-18)21-12-20(25-15-26-21)22(28)24-13-17-8-10-19(23)11-9-17/h3-12,15-16H,13-14H2,1-2H3,(H,24,28)
InChIKeyVNGIKKJANISXSO-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.47
Rot. Bonds7

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

6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109348774) 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-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109348774
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1cc(C(=O)NCc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C22H23ClN4O/c1-16(2)27(14-18-6-4-3-5-7-18)21-12-20(25-15-26-21)22(28)24-13-17-8-10-19(23)11-9-17/h3-12,15-16H,13-14H2,1-2H3,(H,24,28)
InChIKeyVNGIKKJANISXSO-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[benzyl(propan-2-yl)amino]-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109354111
6-[benzyl(propan-2-yl)amino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109354113
N-(4-acetylphenyl)-6-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109354129
2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257599
6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109354130
N-benzyl-6-[benzyl(propan-2-yl)amino]pyridazine-3-carboxamide
CID 109117885
4-N-benzyl-2-N-[(4-chlorophenyl)methyl]-4-N-methylpyridine-2,4-dicarboxamide
CID 109086171
5-[benzyl(propan-2-yl)amino]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282403
2-N-benzyl-4-N-[(4-chlorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085399
N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348771
2-[benzyl(propan-2-yl)amino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304614
N-[(4-chlorophenyl)methyl]-6-[(4-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348666

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide (CID 109348774) is 6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide is CC(C)N(Cc1ccccc1)c1cc(C(=O)NCc2ccc(Cl)cc2)ncn1.
What is the InChIKey of 6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is VNGIKKJANISXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16(2)27(14-18-6-4-3-5-7-18)21-12-20(25-15-26-21)22(28)24-13-17-8-10-19(23)11-9-17/h3-12,15-16H,13-14H2,1-2H3,(H,24,28).
What are the key properties of 6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide?
6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.47, 7 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-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).