2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C12H18N2O4 — CID 116775145

IUPAC2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCOC(CC)(CC)c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-4-12(5-2,18-6-3)11-13-7-8(10(16)17)9(15)14-11/h7H,4-6H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyCSHVXYQIVPFIQM-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.52
Rot. Bonds6

About 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 116775145) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID116775145
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCOC(CC)(CC)c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-4-12(5-2,18-6-3)11-13-7-8(10(16)17)9(15)14-11/h7H,4-6H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyCSHVXYQIVPFIQM-UHFFFAOYSA-N
XLogP1.52
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Methoxypropan-2-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 79198178
4-Hydroxy-2-methoxymethyl-pyrimidine-5-carboxylic acid
CID 62020376
2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 89471214
6-Oxo-2-(propoxymethyl)-1,6-dihydropyrimidine-5-carboxylic acid
CID 62021111
2-(1-Ethoxyethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 64533216
2-(Ethoxymethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 65668080
ethyl 2-(2-methoxypropan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 79198292
2-(1-Methoxyethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 79617212
2-(2-Methyloxolan-2-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 80174443
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
ethyl 2-(1-methoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 113432883

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 116775145) is 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CCOC(CC)(CC)c1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CSHVXYQIVPFIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-12(5-2,18-6-3)11-13-7-8(10(16)17)9(15)14-11/h7H,4-6H2,1-3H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116775145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).