2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C14H20N2O4 — CID 116775143

IUPAC2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H20N2O4/c1-13(2)4-6-14(20-3,7-5-13)12-15-8-9(11(18)19)10(17)16-12/h8H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyPRFBCICBNUTMFX-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.91
Rot. Bonds3

About 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 116775143) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID116775143
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H20N2O4/c1-13(2)4-6-14(20-3,7-5-13)12-15-8-9(11(18)19)10(17)16-12/h8H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyPRFBCICBNUTMFX-UHFFFAOYSA-N
XLogP1.91
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 80681715
2-(1-methoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 104611629
2-(1-methoxy-4-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 113562747
5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114204913
methyl 2-(1-methoxycyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 114213688
2-(1-methoxy-3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775142
2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775144
2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775146
2-(3-methoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775147
2-(1-ethoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775148
2-(1-methoxycyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775151
2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775152

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 116775143) is 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is COC1(c2ncc(C(=O)O)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PRFBCICBNUTMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-13(2)4-6-14(20-3,7-5-13)12-15-8-9(11(18)19)10(17)16-12/h8H,4-7H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116775143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).