4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C12H17N3O3 — CID 138636066

IUPAC4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)COc1ncnc2c1CCN(C(=O)O)C2
InChIInChI=1S/C12H17N3O3/c1-8(2)6-18-11-9-3-4-15(12(16)17)5-10(9)13-7-14-11/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyZBNHSCYDHCKNIZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.55
Rot. Bonds3

About 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 138636066) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID138636066
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)COc1ncnc2c1CCN(C(=O)O)C2
InChIInChI=1S/C12H17N3O3/c1-8(2)6-18-11-9-3-4-15(12(16)17)5-10(9)13-7-14-11/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyZBNHSCYDHCKNIZ-UHFFFAOYSA-N
XLogP1.55
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-6-(2-methoxyethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53538543
1-[2-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)ethyl]pyrrolidin-2-one
CID 134160466
1-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 134160583
1-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-2-methoxyethan-1-one
CID 134160668
tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 163223046
tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
CID 163223212
2-fluoro-7-methyl-4-propan-2-yloxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 172576417
4-ethoxy-N-methyl-N-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 136540536
4-Methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 22707067
4-Methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride
CID 50990943
7-Methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium
CID 58778084
2-chloro-4-methoxy-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 83835414

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 138636066) is 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is CC(C)COc1ncnc2c1CCN(C(=O)O)C2.
What is the InChIKey of 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is ZBNHSCYDHCKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)6-18-11-9-3-4-15(12(16)17)5-10(9)13-7-14-11/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 138636066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).