methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate

C15H14N2O4 — CID 135741902

IUPACmethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIInChI=1S/C15H14N2O4/c1-20-15(19)10-4-2-9(3-5-10)13-16-12-6-7-21-8-11(12)14(18)17-13/h2-5H,6-8H2,1H3,(H,16,17,18)
InChIKeyQTIVINSEXFKCBA-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.30
Rot. Bonds2

About methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate

methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate (PubChem CID 135741902) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate
PubChem CID135741902
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
InChIInChI=1S/C15H14N2O4/c1-20-15(19)10-4-2-9(3-5-10)13-16-12-6-7-21-8-11(12)14(18)17-13/h2-5H,6-8H2,1H3,(H,16,17,18)
InChIKeyQTIVINSEXFKCBA-UHFFFAOYSA-N
XLogP1.30
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate?
The IUPAC name of methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate (CID 135741902) is methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1.
What is the InChIKey of methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate?
The InChIKey is QTIVINSEXFKCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-20-15(19)10-4-2-9(3-5-10)13-16-12-6-7-21-8-11(12)14(18)17-13/h2-5H,6-8H2,1H3,(H,16,17,18).
What are the key properties of methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate?
methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate has a molecular weight of 286.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)benzoate is sourced from PubChem (CID 135741902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).