(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one

C20H16N4O4 — CID 1041880

IUPAC(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
SMILESC[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccco1
InChIInChI=1S/C20H16N4O4/c1-20(14-6-4-7-15(12-14)24(26)27)22-18-10-3-2-9-17(18)19(25)23(20)21-13-16-8-5-11-28-16/h2-13,22H,1H3/t20-/m0/s1
InChIKeyDKGZLDDCZDCNJY-FQEVSTJZSA-N
MW376.37 g/mol
LogP3.96
Rot. Bonds4

About (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one

(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one (PubChem CID 1041880) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
PubChem CID1041880
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
SMILESC[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccco1
InChIInChI=1S/C20H16N4O4/c1-20(14-6-4-7-15(12-14)24(26)27)22-18-10-3-2-9-17(18)19(25)23(20)21-13-16-8-5-11-28-16/h2-13,22H,1H3/t20-/m0/s1
InChIKeyDKGZLDDCZDCNJY-FQEVSTJZSA-N
XLogP3.96
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The IUPAC name of (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one (CID 1041880) is (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one.
What is the SMILES notation for (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The canonical SMILES for (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one is C[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccco1.
What is the InChIKey of (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The InChIKey is DKGZLDDCZDCNJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-20(14-6-4-7-15(12-14)24(26)27)22-18-10-3-2-9-17(18)19(25)23(20)21-13-16-8-5-11-28-16/h2-13,22H,1H3/t20-/m0/s1.
What are the key properties of (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one has a molecular weight of 376.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one is sourced from PubChem (CID 1041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).