(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one

C22H20N4O4 — CID 52529927

IUPAC(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one
SMILESCNc1ccc([C@H]2Nc3ccccc3C(=O)N2c2cccc(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4/c1-23-19-11-10-14(12-20(19)26(28)29)21-24-18-9-4-3-8-17(18)22(27)25(21)15-6-5-7-16(13-15)30-2/h3-13,21,23-24H,1-2H3/t21-/m0/s1
InChIKeyIZGBKRAOFXLXTM-NRFANRHFSA-N
MW404.43 g/mol
LogP4.42
Rot. Bonds5

About (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 52529927) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one
PubChem CID52529927
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one
SMILESCNc1ccc([C@H]2Nc3ccccc3C(=O)N2c2cccc(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O4/c1-23-19-11-10-14(12-20(19)26(28)29)21-24-18-9-4-3-8-17(18)22(27)25(21)15-6-5-7-16(13-15)30-2/h3-13,21,23-24H,1-2H3/t21-/m0/s1
InChIKeyIZGBKRAOFXLXTM-NRFANRHFSA-N
XLogP4.42
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
(2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 25354877
3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 3115665
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461
4-[3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 17409789
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
3-(3-methoxyphenyl)-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 75412903
3-(4-tert-butylphenyl)-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 176687475
4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
CID 9011814
(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011815
N-ethyl-2-[2-methoxy-4-[3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 55355452

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one (CID 52529927) is (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one is CNc1ccc([C@H]2Nc3ccccc3C(=O)N2c2cccc(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is IZGBKRAOFXLXTM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-23-19-11-10-14(12-20(19)26(28)29)21-24-18-9-4-3-8-17(18)22(27)25(21)15-6-5-7-16(13-15)30-2/h3-13,21,23-24H,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 404.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 52529927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).