6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one

C14H16ClN3O2 — CID 114584994

IUPAC6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCn1ccccc1=O
InChIInChI=1S/C14H16ClN3O2/c1-10(2)14-16-11(15)9-13(20)18(14)8-7-17-6-4-3-5-12(17)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIXHQWZMWOHIQOL-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.88
Rot. Bonds4

About 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one

6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584994) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
PubChem CID114584994
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCn1ccccc1=O
InChIInChI=1S/C14H16ClN3O2/c1-10(2)14-16-11(15)9-13(20)18(14)8-7-17-6-4-3-5-12(17)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIXHQWZMWOHIQOL-UHFFFAOYSA-N
XLogP1.88
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-propan-2-yl-3-(2-pyridin-2-ylethyl)pyrimidin-4-one
CID 114584819
6-chloro-3-ethyl-2-propan-2-ylpyrimidin-4-one
CID 114584956
3-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-methylpropanamide
CID 114585014
1-[2-(2-propan-2-ylimidazol-1-yl)ethyl]pyridin-2-one
CID 82907885
6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
CID 114584954
6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114210085
6-chloro-3-[2-(2-methylpyrazol-3-yl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 103013478
6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584888
3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114584828
3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114585062
6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one
CID 114584988
6-chloro-3-(3-chloro-2-methylprop-2-enyl)-2-propan-2-ylpyrimidin-4-one
CID 106439758

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one (CID 114584994) is 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCn1ccccc1=O.
What is the InChIKey of 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one?
The InChIKey is IXHQWZMWOHIQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10(2)14-16-11(15)9-13(20)18(14)8-7-17-6-4-3-5-12(17)19/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one has a molecular weight of 293.75 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).