2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

C21H20N2O4 — CID 162645813

IUPAC2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)ccc1O
InChIInChI=1S/C21H20N2O4/c1-11(2)12-5-7-17-14(8-12)9-15-20(25)22-19(23-21(15)27-17)13-4-6-16(24)18(10-13)26-3/h4-11,21,24H,1-3H3,(H,22,23,25)
InChIKeyVUECDMWVKCWCQM-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 162645813) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID162645813
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)ccc1O
InChIInChI=1S/C21H20N2O4/c1-11(2)12-5-7-17-14(8-12)9-15-20(25)22-19(23-21(15)27-17)13-4-6-16(24)18(10-13)26-3/h4-11,21,24H,1-3H3,(H,22,23,25)
InChIKeyVUECDMWVKCWCQM-UHFFFAOYSA-N
XLogP3.20
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 162645813) is 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is COc1cc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is VUECDMWVKCWCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-11(2)12-5-7-17-14(8-12)9-15-20(25)22-19(23-21(15)27-17)13-4-6-16(24)18(10-13)26-3/h4-11,21,24H,1-3H3,(H,22,23,25).
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 364.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162645813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).