2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

C21H18N2O4 — CID 162660339

IUPAC2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc4c(c3)OCO4)=NC1O2
InChIInChI=1S/C21H18N2O4/c1-11(2)12-3-5-16-14(7-12)8-15-20(24)22-19(23-21(15)27-16)13-4-6-17-18(9-13)26-10-25-17/h3-9,11,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyPOZYIOQIQFICBN-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.22
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 162660339) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID162660339
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc4c(c3)OCO4)=NC1O2
InChIInChI=1S/C21H18N2O4/c1-11(2)12-3-5-16-14(7-12)8-15-20(24)22-19(23-21(15)27-16)13-4-6-17-18(9-13)26-10-25-17/h3-9,11,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyPOZYIOQIQFICBN-UHFFFAOYSA-N
XLogP3.22
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 162660339) is 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is CC(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc4c(c3)OCO4)=NC1O2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is POZYIOQIQFICBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-11(2)12-3-5-16-14(7-12)8-15-20(24)22-19(23-21(15)27-16)13-4-6-17-18(9-13)26-10-25-17/h3-9,11,21H,10H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 362.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162660339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).