2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

C12H18N2O3 — CID 136951222

IUPAC2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCCc1nc(C)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-3-4-5-6-7-9-13-8(2)10(12(16)17)11(15)14-9/h3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyQFSXDRBRYAAVFS-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.90
Rot. Bonds6

About 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 136951222) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID136951222
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCCc1nc(C)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-3-4-5-6-7-9-13-8(2)10(12(16)17)11(15)14-9/h3-7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyQFSXDRBRYAAVFS-UHFFFAOYSA-N
XLogP1.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 167093860
2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
CID 135711228
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-butyl-1H-imidazole-4,5-dicarboxylic acid
CID 19036100
8-methyl-2-pentyl-3H-quinazolin-4-one
CID 137279746
4-bromo-2-heptadecyl-5-methyl-1H-imidazole
CID 101319950
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
4-bromo-5-methyl-2-tetradecyl-1H-imidazole
CID 101319947
2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 135881426
3-methyl-6-octyl-5-propan-2-yl-1H-pyrazin-2-one
CID 134914218
2-butyl-3,5-diiodo-6-oxo-1H-pyridine-4-carboxylic acid
CID 23352094
6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137243514

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 136951222) is 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is CCCCCCc1nc(C)c(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is QFSXDRBRYAAVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-5-6-7-9-13-8(2)10(12(16)17)11(15)14-9/h3-7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136951222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).