3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one

C19H14N4O4 — CID 55510572

IUPAC3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one
SMILESCc1oc(-c2ccccc2)nc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C19H14N4O4/c1-12-17(21-18(27-12)13-5-3-2-4-6-13)10-22-11-20-16-9-14(23(25)26)7-8-15(16)19(22)24/h2-9,11H,10H2,1H3
InChIKeyGUHIASPTNIQYFK-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.32
Rot. Bonds4

About 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one

3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one (PubChem CID 55510572) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one
PubChem CID55510572
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one
SMILESCc1oc(-c2ccccc2)nc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C19H14N4O4/c1-12-17(21-18(27-12)13-5-3-2-4-6-13)10-22-11-20-16-9-14(23(25)26)7-8-15(16)19(22)24/h2-9,11H,10H2,1H3
InChIKeyGUHIASPTNIQYFK-UHFFFAOYSA-N
XLogP3.32
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one (CID 55510572) is 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one is Cc1oc(-c2ccccc2)nc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one?
The InChIKey is GUHIASPTNIQYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c1-12-17(21-18(27-12)13-5-3-2-4-6-13)10-22-11-20-16-9-14(23(25)26)7-8-15(16)19(22)24/h2-9,11H,10H2,1H3.
What are the key properties of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one?
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one has a molecular weight of 362.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 55510572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).