2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one

C18H18N2O4 — CID 75641961

IUPAC2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc2c1OC1NC(c3cccc(O)c3)NC(=O)C1C2
InChIInChI=1S/C18H18N2O4/c1-23-14-7-3-4-10-9-13-17(22)19-16(20-18(13)24-15(10)14)11-5-2-6-12(21)8-11/h2-8,13,16,18,20-21H,9H2,1H3,(H,19,22)
InChIKeyMCUCVHUDQLSATL-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.70
Rot. Bonds2

About 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one

2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 75641961) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID75641961
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc2c1OC1NC(c3cccc(O)c3)NC(=O)C1C2
InChIInChI=1S/C18H18N2O4/c1-23-14-7-3-4-10-9-13-17(22)19-16(20-18(13)24-15(10)14)11-5-2-6-12(21)8-11/h2-8,13,16,18,20-21H,9H2,1H3,(H,19,22)
InChIKeyMCUCVHUDQLSATL-UHFFFAOYSA-N
XLogP1.70
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
CID 74938112
2-(3-hydroxyphenyl)-5-methylimidazolidin-4-one
CID 126989517
2-methoxy-4-(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)phenol
CID 86220883
(2S)-8-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70128617
2-(azidomethyl)-7-methoxy-2,3-dihydro-1-benzofuran
CID 86599172
7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 620596
4-(3-hydroxyphenyl)-5-methyl-1,3-oxazolidin-2-one
CID 131010786
8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 58733109
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
2-(3-hydroxyphenyl)-4-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 69262999
4-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4210687
(2S,3S)-2-(3-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 141421484

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one (CID 75641961) is 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one is COc1cccc2c1OC1NC(c3cccc(O)c3)NC(=O)C1C2.
What is the InChIKey of 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is MCUCVHUDQLSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-14-7-3-4-10-9-13-17(22)19-16(20-18(13)24-15(10)14)11-5-2-6-12(21)8-11/h2-8,13,16,18,20-21H,9H2,1H3,(H,19,22).
What are the key properties of 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one?
2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 326.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 75641961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).