2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid

C12H17N3O3 — CID 135800049

IUPAC2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESCCCCc1nc2c(c(=O)[nH]1)CN(C(=O)O)CC2
InChIInChI=1S/C12H17N3O3/c1-2-3-4-10-13-9-5-6-15(12(17)18)7-8(9)11(16)14-10/h2-7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyLEAGLDHJOSHKIW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.15
Rot. Bonds3

About 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid

2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 135800049) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid
PubChem CID135800049
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESCCCCc1nc2c(c(=O)[nH]1)CN(C(=O)O)CC2
InChIInChI=1S/C12H17N3O3/c1-2-3-4-10-13-9-5-6-15(12(17)18)7-8(9)11(16)14-10/h2-7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyLEAGLDHJOSHKIW-UHFFFAOYSA-N
XLogP1.15
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 135800049) is 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid is CCCCc1nc2c(c(=O)[nH]1)CN(C(=O)O)CC2.
What is the InChIKey of 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LEAGLDHJOSHKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-3-4-10-13-9-5-6-15(12(17)18)7-8(9)11(16)14-10/h2-7H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid?
2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 135800049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).