4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline

C17H15N3O2S — CID 884699

IUPAC4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1
InChIInChI=1S/C17H15N3O2S/c1-11-6-7-16-15(8-11)12(2)18-17(19-16)23-10-13-4-3-5-14(9-13)20(21)22/h3-9H,10H2,1-2H3
InChIKeyUGQWBNVAYOBOCC-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.45
Rot. Bonds4

About 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline

4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline (PubChem CID 884699) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
PubChem CID884699
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1
InChIInChI=1S/C17H15N3O2S/c1-11-6-7-16-15(8-11)12(2)18-17(19-16)23-10-13-4-3-5-14(9-13)20(21)22/h3-9H,10H2,1-2H3
InChIKeyUGQWBNVAYOBOCC-UHFFFAOYSA-N
XLogP4.45
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The IUPAC name of 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline (CID 884699) is 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline is Cc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1.
What is the InChIKey of 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The InChIKey is UGQWBNVAYOBOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11-6-7-16-15(8-11)12(2)18-17(19-16)23-10-13-4-3-5-14(9-13)20(21)22/h3-9H,10H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline has a molecular weight of 325.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 884699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).