2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

C13H19N3O3 — CID 114743065

IUPAC2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESCCCC(OC)c1nc2c(c(C(=O)O)n1)CCNC2
InChIInChI=1S/C13H19N3O3/c1-3-4-10(19-2)12-15-9-7-14-6-5-8(9)11(16-12)13(17)18/h10,14H,3-7H2,1-2H3,(H,17,18)
InChIKeyWISKTYGDIXNLKI-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.31
Rot. Bonds5

About 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 114743065) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID114743065
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESCCCC(OC)c1nc2c(c(C(=O)O)n1)CCNC2
InChIInChI=1S/C13H19N3O3/c1-3-4-10(19-2)12-15-9-7-14-6-5-8(9)11(16-12)13(17)18/h10,14H,3-7H2,1-2H3,(H,17,18)
InChIKeyWISKTYGDIXNLKI-UHFFFAOYSA-N
XLogP1.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
CID 114741842
2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743108
2-(1-methoxybutyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741127
2-(1-methoxypropyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741092
2-(3-ethyl-4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114742965
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 103477309
2-(1-methoxybutyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 116728659
2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743002
2-(cyclopropylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743097
4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 116706258
2-(1-methylimidazol-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743078
4-ethyl-2-[methoxy(phenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742448

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 114743065) is 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is CCCC(OC)c1nc2c(c(C(=O)O)n1)CCNC2.
What is the InChIKey of 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is WISKTYGDIXNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-4-10(19-2)12-15-9-7-14-6-5-8(9)11(16-12)13(17)18/h10,14H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 114743065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).