3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one

C19H18N2O3 — CID 20504706

IUPAC3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one
SMILESCc1ccc2nc(-c3ccc(OC4OC4C)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-11-4-9-16-15(10-11)18(22)21(3)17(20-16)13-5-7-14(8-6-13)24-19-12(2)23-19/h4-10,12,19H,1-3H3
InChIKeyZMSOTSKMTKNKDN-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.03
Rot. Bonds3

About 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one

3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one (PubChem CID 20504706) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one
PubChem CID20504706
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one
SMILESCc1ccc2nc(-c3ccc(OC4OC4C)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-11-4-9-16-15(10-11)18(22)21(3)17(20-16)13-5-7-14(8-6-13)24-19-12(2)23-19/h4-10,12,19H,1-3H3
InChIKeyZMSOTSKMTKNKDN-UHFFFAOYSA-N
XLogP3.03
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
The IUPAC name of 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one (CID 20504706) is 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
The canonical SMILES for 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one is Cc1ccc2nc(-c3ccc(OC4OC4C)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
The InChIKey is ZMSOTSKMTKNKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-4-9-16-15(10-11)18(22)21(3)17(20-16)13-5-7-14(8-6-13)24-19-12(2)23-19/h4-10,12,19H,1-3H3.
What are the key properties of 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one has a molecular weight of 322.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one is sourced from PubChem (CID 20504706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).