2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide

C21H21ClN4O2 — CID 91887501

IUPAC2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCc1cc(=O)n(CC(=O)Nc2ccc(N(C)C)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-12-20(28)26(21(23-14)15-4-6-16(22)7-5-15)13-19(27)24-17-8-10-18(11-9-17)25(2)3/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyDCXUISPHDRDIBD-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.58
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide

2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 91887501) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID91887501
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCc1cc(=O)n(CC(=O)Nc2ccc(N(C)C)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-12-20(28)26(21(23-14)15-4-6-16(22)7-5-15)13-19(27)24-17-8-10-18(11-9-17)25(2)3/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyDCXUISPHDRDIBD-UHFFFAOYSA-N
XLogP3.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (CID 91887501) is 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is Cc1cc(=O)n(CC(=O)Nc2ccc(N(C)C)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is DCXUISPHDRDIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-14-12-20(28)26(21(23-14)15-4-6-16(22)7-5-15)13-19(27)24-17-8-10-18(11-9-17)25(2)3/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 396.88 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 91887501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).