2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C15H16N2O4 — CID 136696455

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCOc1cc(-c2nc3c(c(=O)[nH]2)COCC3)ccc1O
InChIInChI=1S/C15H16N2O4/c1-2-21-13-7-9(3-4-12(13)18)14-16-11-5-6-20-8-10(11)15(19)17-14/h3-4,7,18H,2,5-6,8H2,1H3,(H,16,17,19)
InChIKeyFMHBKKCMBSQDMP-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.61
Rot. Bonds3

About 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696455) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696455
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCOc1cc(-c2nc3c(c(=O)[nH]2)COCC3)ccc1O
InChIInChI=1S/C15H16N2O4/c1-2-21-13-7-9(3-4-12(13)18)14-16-11-5-6-20-8-10(11)15(19)17-14/h3-4,7,18H,2,5-6,8H2,1H3,(H,16,17,19)
InChIKeyFMHBKKCMBSQDMP-UHFFFAOYSA-N
XLogP1.61
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoro-5-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696424
2-(2,4,6-trimethylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696454
(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136821330
2-pyridin-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696261
2-(3-chloro-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696441
2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696391
2-(2,6-dichlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696469
2-(1-methylimidazol-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696378
2-(2,3-dimethylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696451
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-(4-methyl-1,3-thiazol-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982286
2-(1-ethoxycyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696148

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696455) is 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CCOc1cc(-c2nc3c(c(=O)[nH]2)COCC3)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is FMHBKKCMBSQDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-21-13-7-9(3-4-12(13)18)14-16-11-5-6-20-8-10(11)15(19)17-14/h3-4,7,18H,2,5-6,8H2,1H3,(H,16,17,19).
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 288.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).