6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid

C9H11ClN2O3 — CID 83852569

IUPAC6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid
SMILESCC(C)Cn1c(C(=O)O)cc(Cl)nc1=O
InChIInChI=1S/C9H11ClN2O3/c1-5(2)4-12-6(8(13)14)3-7(10)11-9(12)15/h3,5H,4H2,1-2H3,(H,13,14)
InChIKeyNEGUJSZEJPNSDR-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.25
Rot. Bonds3

About 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid

6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid (PubChem CID 83852569) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid
PubChem CID83852569
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid
SMILESCC(C)Cn1c(C(=O)O)cc(Cl)nc1=O
InChIInChI=1S/C9H11ClN2O3/c1-5(2)4-12-6(8(13)14)3-7(10)11-9(12)15/h3,5H,4H2,1-2H3,(H,13,14)
InChIKeyNEGUJSZEJPNSDR-UHFFFAOYSA-N
XLogP1.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid (CID 83852569) is 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid is CC(C)Cn1c(C(=O)O)cc(Cl)nc1=O.
What is the InChIKey of 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid?
The InChIKey is NEGUJSZEJPNSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-5(2)4-12-6(8(13)14)3-7(10)11-9(12)15/h3,5H,4H2,1-2H3,(H,13,14).
What are the key properties of 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid?
6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid has a molecular weight of 230.65 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methylpropyl)-2-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 83852569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).