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

C21H20N2O2 — CID 162654262

IUPAC2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)cc1
InChIInChI=1S/C21H20N2O2/c1-12(2)15-8-9-18-16(10-15)11-17-20(24)22-19(23-21(17)25-18)14-6-4-13(3)5-7-14/h4-12,21H,1-3H3,(H,22,23,24)
InChIKeyPHDLKTLZHQFVTC-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.80
Rot. Bonds2

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

2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 162654262) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID162654262
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)cc1
InChIInChI=1S/C21H20N2O2/c1-12(2)15-8-9-18-16(10-15)11-17-20(24)22-19(23-21(17)25-18)14-6-4-13(3)5-7-14/h4-12,21H,1-3H3,(H,22,23,24)
InChIKeyPHDLKTLZHQFVTC-UHFFFAOYSA-N
XLogP3.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-hydroxyphenyl)-7a,10-dihydro-11H-benzo[5,6]chromeno[2,3-d]pyrimidin-11-one
CID 135572401
2-(4-Hydroxy-3-methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162645813
7-Propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162646550
2-(2-Fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162648991
7-Ethyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162649691
2-Phenyl-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162650188
2-(4-Fluorophenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162651744
7-Tert-butyl-2-(4-hydroxyphenyl)-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162654058
2-(4-Hydroxyphenyl)-7-methyl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162654277
2-(3-Methoxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162654432
2-(3-Fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162659105
2-(1,3-Benzodioxol-5-yl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162660339

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 162654262) is 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is Cc1ccc(C2=NC3Oc4ccc(C(C)C)cc4C=C3C(=O)N2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is PHDLKTLZHQFVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-12(2)15-8-9-18-16(10-15)11-17-20(24)22-19(23-21(17)25-18)14-6-4-13(3)5-7-14/h4-12,21H,1-3H3,(H,22,23,24).
What are the key properties of 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 332.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162654262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).