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

C21H20N2O3 — CID 162654432

IUPAC2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)c1
InChIInChI=1S/C21H20N2O3/c1-12(2)13-7-8-18-15(9-13)11-17-20(24)22-19(23-21(17)26-18)14-5-4-6-16(10-14)25-3/h4-12,21H,1-3H3,(H,22,23,24)
InChIKeyWFEXXGQDOKRABH-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.50
Rot. Bonds3

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

2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 162654432) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID162654432
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)c1
InChIInChI=1S/C21H20N2O3/c1-12(2)13-7-8-18-15(9-13)11-17-20(24)22-19(23-21(17)26-18)14-5-4-6-16(10-14)25-3/h4-12,21H,1-3H3,(H,22,23,24)
InChIKeyWFEXXGQDOKRABH-UHFFFAOYSA-N
XLogP3.50
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 162654432) is 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is COc1cccc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is WFEXXGQDOKRABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12(2)13-7-8-18-15(9-13)11-17-20(24)22-19(23-21(17)26-18)14-5-4-6-16(10-14)25-3/h4-12,21H,1-3H3,(H,22,23,24).
What are the key properties of 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 348.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162654432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).