6-chloro-3-dodecyl-2-methylpyrimidin-4-one

C17H29ClN2O — CID 114581764

IUPAC6-chloro-3-dodecyl-2-methylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C17H29ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-20-15(2)19-16(18)14-17(20)21/h14H,3-13H2,1-2H3
InChIKeyAUCXHCNJBFQBSS-UHFFFAOYSA-N
MW312.88 g/mol
LogP5.13
Rot. Bonds11

About 6-chloro-3-dodecyl-2-methylpyrimidin-4-one

6-chloro-3-dodecyl-2-methylpyrimidin-4-one (PubChem CID 114581764) has the molecular formula C17H29ClN2O and a molecular weight of 312.88 g/mol. Its IUPAC name is 6-chloro-3-dodecyl-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-dodecyl-2-methylpyrimidin-4-one
PubChem CID114581764
Molecular FormulaC17H29ClN2O
Molecular Weight312.88 g/mol
Exact Mass312.20
IUPAC Name6-chloro-3-dodecyl-2-methylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C17H29ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-20-15(2)19-16(18)14-17(20)21/h14H,3-13H2,1-2H3
InChIKeyAUCXHCNJBFQBSS-UHFFFAOYSA-N
XLogP5.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.88
LogP ≤ 55.13
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

2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one
CID 89329672
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
6-Chloro-2-methyl-3-pentan-2-ylpyrimidin-4-one
CID 107885721
6-Chloro-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913292

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-dodecyl-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-dodecyl-2-methylpyrimidin-4-one (CID 114581764) is 6-chloro-3-dodecyl-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-dodecyl-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-dodecyl-2-methylpyrimidin-4-one is CCCCCCCCCCCCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-dodecyl-2-methylpyrimidin-4-one?
The InChIKey is AUCXHCNJBFQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-20-15(2)19-16(18)14-17(20)21/h14H,3-13H2,1-2H3.
What are the key properties of 6-chloro-3-dodecyl-2-methylpyrimidin-4-one?
6-chloro-3-dodecyl-2-methylpyrimidin-4-one has a molecular weight of 312.88 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-dodecyl-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).