3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one

C9H13ClN2O — CID 114581776

IUPAC3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one
SMILESCCC(C)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O/c1-4-6(2)12-7(3)11-8(10)5-9(12)13/h5-6H,4H2,1-3H3
InChIKeyNKDJHEBHWAOPPZ-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.18
Rot. Bonds2

About 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one

3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581776) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581776
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one
SMILESCCC(C)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O/c1-4-6(2)12-7(3)11-8(10)5-9(12)13/h5-6H,4H2,1-3H3
InChIKeyNKDJHEBHWAOPPZ-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one (CID 114581776) is 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one is CCC(C)n1c(C)nc(Cl)cc1=O.
What is the InChIKey of 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is NKDJHEBHWAOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-4-6(2)12-7(3)11-8(10)5-9(12)13/h5-6H,4H2,1-3H3.
What are the key properties of 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one?
3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 200.67 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).