5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride

C9H13ClN2O4 — CID 70584807

IUPAC5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride
SMILESCCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.Cl
InChIInChI=1S/C9H12N2O4.ClH/c1-2-3-4-5-6(8(13)14)10-9(15)11-7(5)12;/h2-4H2,1H3,(H,13,14)(H2,10,11,12,15);1H
InChIKeyCKJSZEWKARIEBX-UHFFFAOYSA-N
MW248.67 g/mol
LogP0.53
Rot. Bonds4

About 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride

5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride (PubChem CID 70584807) has the molecular formula C9H13ClN2O4 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride
PubChem CID70584807
Molecular FormulaC9H13ClN2O4
Molecular Weight248.67 g/mol
Exact Mass248.06
IUPAC Name5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride
SMILESCCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.Cl
InChIInChI=1S/C9H12N2O4.ClH/c1-2-3-4-5-6(8(13)14)10-9(15)11-7(5)12;/h2-4H2,1H3,(H,13,14)(H2,10,11,12,15);1H
InChIKeyCKJSZEWKARIEBX-UHFFFAOYSA-N
XLogP0.53
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride?
The IUPAC name of 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride (CID 70584807) is 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride?
The canonical SMILES for 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride is CCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.Cl.
What is the InChIKey of 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride?
The InChIKey is CKJSZEWKARIEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.ClH/c1-2-3-4-5-6(8(13)14)10-9(15)11-7(5)12;/h2-4H2,1H3,(H,13,14)(H2,10,11,12,15);1H.
What are the key properties of 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride?
5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride has a molecular weight of 248.67 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 70584807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).