1,4-dihydropyrimidine-6-carboxylic acid

C5H6N2O2 — CID 90851120

IUPAC1,4-dihydropyrimidine-6-carboxylic acid
SMILESO=C(O)C1=CCN=CN1
InChIInChI=1S/C5H6N2O2/c8-5(9)4-1-2-6-3-7-4/h1,3H,2H2,(H,6,7)(H,8,9)
InChIKeyUHGUFHLFCDOLJZ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.41
Rot. Bonds1

About 1,4-dihydropyrimidine-6-carboxylic acid

1,4-dihydropyrimidine-6-carboxylic acid (PubChem CID 90851120) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 1,4-dihydropyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name1,4-dihydropyrimidine-6-carboxylic acid
PubChem CID90851120
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name1,4-dihydropyrimidine-6-carboxylic acid
SMILESO=C(O)C1=CCN=CN1
InChIInChI=1S/C5H6N2O2/c8-5(9)4-1-2-6-3-7-4/h1,3H,2H2,(H,6,7)(H,8,9)
InChIKeyUHGUFHLFCDOLJZ-UHFFFAOYSA-N
XLogP-0.41
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyrimidine-6-carboxylic acid?
The IUPAC name of 1,4-dihydropyrimidine-6-carboxylic acid (CID 90851120) is 1,4-dihydropyrimidine-6-carboxylic acid.
What is the SMILES notation for 1,4-dihydropyrimidine-6-carboxylic acid?
The canonical SMILES for 1,4-dihydropyrimidine-6-carboxylic acid is O=C(O)C1=CCN=CN1.
What is the InChIKey of 1,4-dihydropyrimidine-6-carboxylic acid?
The InChIKey is UHGUFHLFCDOLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-5(9)4-1-2-6-3-7-4/h1,3H,2H2,(H,6,7)(H,8,9).
What are the key properties of 1,4-dihydropyrimidine-6-carboxylic acid?
1,4-dihydropyrimidine-6-carboxylic acid has a molecular weight of 126.11 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyrimidine-6-carboxylic acid is sourced from PubChem (CID 90851120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).