6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one

C9H11ClN2O — CID 114581658

IUPAC6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-6(2)5-12-7(3)11-8(10)4-9(12)13/h4H,1,5H2,2-3H3
InChIKeyRCTNHOQOUHEGJG-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.78
Rot. Bonds2

About 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one

6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one (PubChem CID 114581658) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
PubChem CID114581658
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-6(2)5-12-7(3)11-8(10)4-9(12)13/h4H,1,5H2,2-3H3
InChIKeyRCTNHOQOUHEGJG-UHFFFAOYSA-N
XLogP1.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-2,3,5-trimethylpyrimidin-4-one
CID 171351666
6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114581717
6-Chloro-3-(2-fluoroethyl)-2-methylpyrimidin-4-one
CID 114581875
6-Chloro-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 114581954
6-Chloro-2-ethyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114584188
6-Chloro-2-ethyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114584199
6-Chloro-2-ethyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114584264
6-Chloro-3-(2,2-difluoroethyl)-2-ethylpyrimidin-4-one
CID 114584316
6-Chloro-2-ethyl-3-(2-fluoroethyl)pyrimidin-4-one
CID 114584391
6-Chloro-2-ethyl-3-(3-fluoropropyl)pyrimidin-4-one
CID 114584452

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one (CID 114581658) is 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one is C=C(C)Cn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The InChIKey is RCTNHOQOUHEGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-6(2)5-12-7(3)11-8(10)4-9(12)13/h4H,1,5H2,2-3H3.
What are the key properties of 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 114581658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).