2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid

C13H18N2O3 — CID 116775071

IUPAC2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(C)n2)CCCCC1
InChIInChI=1S/C13H18N2O3/c1-9-10(11(16)17)8-14-12(15-9)13(18-2)6-4-3-5-7-13/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyQQIPWMYXOKLPRS-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.29
Rot. Bonds3

About 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid

2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 116775071) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID116775071
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(C)n2)CCCCC1
InChIInChI=1S/C13H18N2O3/c1-9-10(11(16)17)8-14-12(15-9)13(18-2)6-4-3-5-7-13/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyQQIPWMYXOKLPRS-UHFFFAOYSA-N
XLogP2.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-(1-methoxycyclopentyl)pyrimidine-5-carboxylic acid
CID 104611627
5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid
CID 106512057
2-(1-methoxycyclopentyl)-4,6-dimethylpyrimidine-5-carboxylic acid
CID 113432871
(1S)-1-[2-(1-methoxycycloheptyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431656
4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid
CID 116728189
(1R)-1-[2-(1-methoxycyclobutyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431417
2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775156
2-(1-ethoxycycloheptyl)-4-ethylpyrimidine-5-carboxylic acid
CID 116775102
2-(1-methoxycyclohexyl)-1H-imidazole-5-carboxylic acid
CID 116777785
4-cyclopropyl-2-(1-methoxy-4-methylcyclohexyl)pyrimidine-5-carboxylic acid
CID 116775134
2-[2-(1-methoxycyclopentyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 104611567
3-[2-(1-methoxycyclopentyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
CID 104611568

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid (CID 116775071) is 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid is COC1(c2ncc(C(=O)O)c(C)n2)CCCCC1.
What is the InChIKey of 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is QQIPWMYXOKLPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-10(11(16)17)8-14-12(15-9)13(18-2)6-4-3-5-7-13/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid?
2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 116775071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).