3-hexyl-2-methylpyrimidin-4-one

C11H18N2O — CID 141270985

IUPAC3-hexyl-2-methylpyrimidin-4-one
SMILESCCCCCCn1c(C)nccc1=O
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-9-13-10(2)12-8-7-11(13)14/h7-8H,3-6,9H2,1-2H3
InChIKeyNSUMOMVZRRBTET-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.13
Rot. Bonds5

About 3-hexyl-2-methylpyrimidin-4-one

3-hexyl-2-methylpyrimidin-4-one (PubChem CID 141270985) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-hexyl-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-hexyl-2-methylpyrimidin-4-one
PubChem CID141270985
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-hexyl-2-methylpyrimidin-4-one
SMILESCCCCCCn1c(C)nccc1=O
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-9-13-10(2)12-8-7-11(13)14/h7-8H,3-6,9H2,1-2H3
InChIKeyNSUMOMVZRRBTET-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.13
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

6,7,8,9-Tetrahydro-6-methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 208417
2,3-Dimethyl-4(3H)-pyrimidinone
CID 544933
6,7,8,9-Tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 526446
3-Ethyl-2-methylpyrimidin-4-one
CID 295916
2-(1,1-Dimethylethyl)-3-methyl-4(3H)-pyrimidinone
CID 15744747
6-Methyl-7,8-dihydropyrrolo[1,2-a]pyrimidin-4(6H)-one
CID 10725517
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 13149276
10-ethyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 20488290
2,3-Di(propan-2-yl)pyrimidin-4-one
CID 23401236
2-Ethenyl-3-methylpyrimidin-4-one
CID 57992223
2-(Cyclohexylmethyl)-3-ethylpyrimidin-4-one
CID 59164977
2-Ethyl-3-methylpyrimidin-4-one
CID 59416429

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-methylpyrimidin-4-one?
The IUPAC name of 3-hexyl-2-methylpyrimidin-4-one (CID 141270985) is 3-hexyl-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-hexyl-2-methylpyrimidin-4-one?
The canonical SMILES for 3-hexyl-2-methylpyrimidin-4-one is CCCCCCn1c(C)nccc1=O.
What is the InChIKey of 3-hexyl-2-methylpyrimidin-4-one?
The InChIKey is NSUMOMVZRRBTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-4-5-6-9-13-10(2)12-8-7-11(13)14/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 3-hexyl-2-methylpyrimidin-4-one?
3-hexyl-2-methylpyrimidin-4-one has a molecular weight of 194.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-methylpyrimidin-4-one is sourced from PubChem (CID 141270985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).