7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

C21H20N2O3 — CID 162654058

IUPAC7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc(O)cc3)=NC1O2
InChIInChI=1S/C21H20N2O3/c1-21(2,3)14-6-9-17-13(10-14)11-16-19(25)22-18(23-20(16)26-17)12-4-7-15(24)8-5-12/h4-11,20,24H,1-3H3,(H,22,23,25)
InChIKeyPPUJSKRLMPITPY-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.37
Rot. Bonds1

About 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 162654058) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID162654058
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc(O)cc3)=NC1O2
InChIInChI=1S/C21H20N2O3/c1-21(2,3)14-6-9-17-13(10-14)11-16-19(25)22-18(23-20(16)26-17)12-4-7-15(24)8-5-12/h4-11,20,24H,1-3H3,(H,22,23,25)
InChIKeyPPUJSKRLMPITPY-UHFFFAOYSA-N
XLogP3.37
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 162654058) is 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc(O)cc3)=NC1O2.
What is the InChIKey of 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is PPUJSKRLMPITPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-21(2,3)14-6-9-17-13(10-14)11-16-19(25)22-18(23-20(16)26-17)12-4-7-15(24)8-5-12/h4-11,20,24H,1-3H3,(H,22,23,25).
What are the key properties of 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 348.40 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162654058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).