6-chloro-2-methyl-3-octylpyrimidin-4-one

C13H21ClN2O — CID 114581605

IUPAC6-chloro-2-methyl-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C13H21ClN2O/c1-3-4-5-6-7-8-9-16-11(2)15-12(14)10-13(16)17/h10H,3-9H2,1-2H3
InChIKeyDIWJBMMTQVXCJT-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.57
Rot. Bonds7

About 6-chloro-2-methyl-3-octylpyrimidin-4-one

6-chloro-2-methyl-3-octylpyrimidin-4-one (PubChem CID 114581605) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-octylpyrimidin-4-one
PubChem CID114581605
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name6-chloro-2-methyl-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C13H21ClN2O/c1-3-4-5-6-7-8-9-16-11(2)15-12(14)10-13(16)17/h10H,3-9H2,1-2H3
InChIKeyDIWJBMMTQVXCJT-UHFFFAOYSA-N
XLogP3.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 114581954
2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one
CID 89329672
6-Chloro-3-ethyl-2-methylpyrimidin-4-one
CID 114581811
6-Chloro-2,3-diethylpyrimidin-4-one
CID 114584343
6-Chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one
CID 129197975
3-Hexyl-2-methylpyrimidin-4-one
CID 141270985
3-Decyl-6-methoxy-2-methylpyrimidin-4-one
CID 175079638
3-Decyl-2,6-dimethylpyrimidin-4-one
CID 175080397
3-Decyl-2-methylpyrimidin-4-one
CID 175779976
2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 83819077
6-Chloro-3-hept-6-enyl-2-methylpyrimidin-4-one
CID 107010008
6-Chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
CID 107010014

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-octylpyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-octylpyrimidin-4-one (CID 114581605) is 6-chloro-2-methyl-3-octylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-octylpyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-octylpyrimidin-4-one is CCCCCCCCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-2-methyl-3-octylpyrimidin-4-one?
The InChIKey is DIWJBMMTQVXCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-3-4-5-6-7-8-9-16-11(2)15-12(14)10-13(16)17/h10H,3-9H2,1-2H3.
What are the key properties of 6-chloro-2-methyl-3-octylpyrimidin-4-one?
6-chloro-2-methyl-3-octylpyrimidin-4-one has a molecular weight of 256.78 g/mol, XLogP of 3.57, 7 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-octylpyrimidin-4-one is sourced from PubChem (CID 114581605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).