3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid

C9H12N2O4 — CID 70451978

IUPAC3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)Cn1c(=O)[nH]cc(C(=O)O)c1=O
InChIInChI=1S/C9H12N2O4/c1-5(2)4-11-7(12)6(8(13)14)3-10-9(11)15/h3,5H,4H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyBYNKFYJCGRQZCH-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.11
Rot. Bonds3

About 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid

3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 70451978) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
PubChem CID70451978
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)Cn1c(=O)[nH]cc(C(=O)O)c1=O
InChIInChI=1S/C9H12N2O4/c1-5(2)4-11-7(12)6(8(13)14)3-10-9(11)15/h3,5H,4H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyBYNKFYJCGRQZCH-UHFFFAOYSA-N
XLogP-0.11
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (CID 70451978) is 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is CC(C)Cn1c(=O)[nH]cc(C(=O)O)c1=O.
What is the InChIKey of 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is BYNKFYJCGRQZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(2)4-11-7(12)6(8(13)14)3-10-9(11)15/h3,5H,4H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 70451978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).