6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one

C9H13ClN2O2 — CID 114581696

IUPAC6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one
SMILESCOCC(C)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-6(5-14-3)12-7(2)11-8(10)4-9(12)13/h4,6H,5H2,1-3H3
InChIKeyXFRNSZCRNXZNAK-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.41
Rot. Bonds3

About 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one

6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one (PubChem CID 114581696) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one
PubChem CID114581696
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one
SMILESCOCC(C)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-6(5-14-3)12-7(2)11-8(10)4-9(12)13/h4,6H,5H2,1-3H3
InChIKeyXFRNSZCRNXZNAK-UHFFFAOYSA-N
XLogP1.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one (CID 114581696) is 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one is COCC(C)n1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one?
The InChIKey is XFRNSZCRNXZNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(5-14-3)12-7(2)11-8(10)4-9(12)13/h4,6H,5H2,1-3H3.
What are the key properties of 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one?
6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-methoxypropan-2-yl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).