2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid

C12H18N2O3 — CID 116778924

IUPAC2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid
SMILESCCOC(CC)(CC)c1nccc(C(=O)O)n1
InChIInChI=1S/C12H18N2O3/c1-4-12(5-2,17-6-3)11-13-8-7-9(14-11)10(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyNOTPQEAOEWZUFY-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.23
Rot. Bonds6

About 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid

2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid (PubChem CID 116778924) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid
PubChem CID116778924
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid
SMILESCCOC(CC)(CC)c1nccc(C(=O)O)n1
InChIInChI=1S/C12H18N2O3/c1-4-12(5-2,17-6-3)11-13-8-7-9(14-11)10(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyNOTPQEAOEWZUFY-UHFFFAOYSA-N
XLogP2.23
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde
CID 116778368
1-(2-tert-butylpyrimidin-4-yl)propan-1-one
CID 89014145
2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775145
2-(2-methoxyethoxy)pyrimidine-4-carboxylic acid
CID 107554746
2-(3-ethylcyclopentyl)pyrimidine-4-carboxylic acid
CID 65405640
2-(hydroxymethyl)pyrimidine-4-carboxylic acid
CID 105430018
2-(3-methoxypentan-3-yl)pyrimidine-4-carbaldehyde
CID 116778369
2-[cyclopropyl(ethoxy)methyl]pyrimidine-4-carboxylic acid
CID 116731354
2-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-4-carboxylic acid
CID 107553694
2-pentan-2-yloxypyrimidine-4-carboxylic acid
CID 107555052
2-bromopyrimidine-4-carboxylic acid
CID 72710417
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid (CID 116778924) is 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid is CCOC(CC)(CC)c1nccc(C(=O)O)n1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid?
The InChIKey is NOTPQEAOEWZUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-12(5-2,17-6-3)11-13-8-7-9(14-11)10(15)16/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid?
2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 116778924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).