5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C16H14ClN3O2 — CID 172994208

IUPAC5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1cc2ccccc2nc1Cl
InChIInChI=1S/C16H14ClN3O2/c1-8-13(9(2)21)14(20-16(22)18-8)11-7-10-5-3-4-6-12(10)19-15(11)17/h3-7,14H,1-2H3,(H2,18,20,22)
InChIKeyKMWXWXBSWKLZKD-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.11
Rot. Bonds2

About 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 172994208) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID172994208
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1cc2ccccc2nc1Cl
InChIInChI=1S/C16H14ClN3O2/c1-8-13(9(2)21)14(20-16(22)18-8)11-7-10-5-3-4-6-12(10)19-15(11)17/h3-7,14H,1-2H3,(H2,18,20,22)
InChIKeyKMWXWXBSWKLZKD-UHFFFAOYSA-N
XLogP3.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 172994208) is 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(C)NC(=O)NC1c1cc2ccccc2nc1Cl.
What is the InChIKey of 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is KMWXWXBSWKLZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-8-13(9(2)21)14(20-16(22)18-8)11-7-10-5-3-4-6-12(10)19-15(11)17/h3-7,14H,1-2H3,(H2,18,20,22).
What are the key properties of 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 315.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(2-chloroquinolin-3-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 172994208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).