2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one

C16H24N4O — CID 135686969

IUPAC2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C16H24N4O/c1-5-6-7-8-9-14-12(3)19-20(13(14)4)16-17-11(2)10-15(21)18-16/h10H,5-9H2,1-4H3,(H,17,18,21)
InChIKeyCNAQQCIMXYWPNE-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.00
Rot. Bonds6

About 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one

2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135686969) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135686969
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C16H24N4O/c1-5-6-7-8-9-14-12(3)19-20(13(14)4)16-17-11(2)10-15(21)18-16/h10H,5-9H2,1-4H3,(H,17,18,21)
InChIKeyCNAQQCIMXYWPNE-UHFFFAOYSA-N
XLogP3.00
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one (CID 135686969) is 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one is CCCCCCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C.
What is the InChIKey of 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CNAQQCIMXYWPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-5-6-7-8-9-14-12(3)19-20(13(14)4)16-17-11(2)10-15(21)18-16/h10H,5-9H2,1-4H3,(H,17,18,21).
What are the key properties of 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 288.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135686969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).