N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide

C22H23ClN4O — CID 109257696

IUPACN-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H23ClN4O/c1-16(2)27(15-18-6-4-3-5-7-18)21(28)19-13-25-22(26-14-19)24-12-17-8-10-20(23)11-9-17/h3-11,13-14,16H,12,15H2,1-2H3,(H,24,25,26)
InChIKeyBRFFFMRPNOKFCN-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.79
Rot. Bonds7

About N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide

N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 109257696) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID109257696
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H23ClN4O/c1-16(2)27(15-18-6-4-3-5-7-18)21(28)19-13-25-22(26-14-19)24-12-17-8-10-20(23)11-9-17/h3-11,13-14,16H,12,15H2,1-2H3,(H,24,25,26)
InChIKeyBRFFFMRPNOKFCN-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
N-benzyl-2-[2-(cyclohexen-1-yl)ethylamino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109251208
N-benzyl-2-(benzylamino)-N-propan-2-ylpyridine-4-carboxamide
CID 109169536
2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257599
N-benzyl-6-(2-phenylethylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 109158221
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
N-benzyl-5-chloro-N-propan-2-ylpyrazine-2-carboxamide
CID 103817103
N-benzyl-2-[(4-methylphenyl)methylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109304481
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109257600
N-benzyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249433
N-benzyl-2-(4-chloroanilino)-N-methylpyrimidine-5-carboxamide
CID 109256684
N-benzyl-2-[(2-chlorophenyl)methylamino]-N-ethylpyrimidine-5-carboxamide
CID 109257482

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide (CID 109257696) is N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide is CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2ccc(Cl)cc2)nc1.
What is the InChIKey of N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is BRFFFMRPNOKFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16(2)27(15-18-6-4-3-5-7-18)21(28)19-13-25-22(26-14-19)24-12-17-8-10-20(23)11-9-17/h3-11,13-14,16H,12,15H2,1-2H3,(H,24,25,26).
What are the key properties of N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide?
N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 109257696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).