6-chloro-3-(2-methylbutyl)pyrimidin-4-one

C9H13ClN2O — CID 114582021

IUPAC6-chloro-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O/c1-3-7(2)5-12-6-11-8(10)4-9(12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyTUHQOHAGBUDRMW-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.94
Rot. Bonds3

About 6-chloro-3-(2-methylbutyl)pyrimidin-4-one

6-chloro-3-(2-methylbutyl)pyrimidin-4-one (PubChem CID 114582021) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 6-chloro-3-(2-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-methylbutyl)pyrimidin-4-one
PubChem CID114582021
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name6-chloro-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O/c1-3-7(2)5-12-6-11-8(10)4-9(12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyTUHQOHAGBUDRMW-UHFFFAOYSA-N
XLogP1.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-3-((2,2-difluoro-1-methylcyclopropyl)methyl)-3,4-dihydropyrimidin-4-one
CID 165871494
6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
6-Chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582396
6-Chloro-3-(2-fluoroethyl)-2-propan-2-ylpyrimidin-4-one
CID 114585003
6-Chloro-3-(3-fluoropropyl)-2-propan-2-ylpyrimidin-4-one
CID 114585057
6-Chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one
CID 130892405
3-(3-Methylbutan-2-yl)pyrimidin-4-one
CID 58125101
3-(2-Methylpropyl)pyrimidin-4-one
CID 58125153
3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one
CID 89419767
6-Chloro-3-isopropylpyrimidin-4(3h)-one
CID 114582242
3-(3-Chloro-2-methylpropyl)pyrimidin-4-one
CID 64232937
6-Chloro-3-(3-methoxy-3-methylbutyl)pyrimidin-4-one
CID 103036361

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-methylbutyl)pyrimidin-4-one (CID 114582021) is 6-chloro-3-(2-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-methylbutyl)pyrimidin-4-one is CCC(C)Cn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
The InChIKey is TUHQOHAGBUDRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-3-7(2)5-12-6-11-8(10)4-9(12)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
6-chloro-3-(2-methylbutyl)pyrimidin-4-one has a molecular weight of 200.67 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114582021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).