6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one

C12H17ClN2O — CID 114584988

IUPAC6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CCC1
InChIInChI=1S/C12H17ClN2O/c1-8(2)12-14-10(13)6-11(16)15(12)7-9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3
InChIKeyADXYIWZCZDUNBW-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.82
Rot. Bonds3

About 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one

6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584988) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one
PubChem CID114584988
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CCC1
InChIInChI=1S/C12H17ClN2O/c1-8(2)12-14-10(13)6-11(16)15(12)7-9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3
InChIKeyADXYIWZCZDUNBW-UHFFFAOYSA-N
XLogP2.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one (CID 114584988) is 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CC1CCC1.
What is the InChIKey of 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one?
The InChIKey is ADXYIWZCZDUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(2)12-14-10(13)6-11(16)15(12)7-9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one has a molecular weight of 240.73 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).