(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one

C22H19N3O5 — CID 29217332

IUPAC(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H19N3O5/c1-29-14-11-12-19(20(13-14)30-2)24-21(16-8-4-6-10-18(16)25(27)28)23-17-9-5-3-7-15(17)22(24)26/h3-13,21,23H,1-2H3/t21-/m1/s1
InChIKeyQNGANGVNJGGLKJ-OAQYLSRUSA-N
MW405.41 g/mol
LogP4.38
Rot. Bonds5

About (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one

(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 29217332) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID29217332
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H19N3O5/c1-29-14-11-12-19(20(13-14)30-2)24-21(16-8-4-6-10-18(16)25(27)28)23-17-9-5-3-7-15(17)22(24)26/h3-13,21,23H,1-2H3/t21-/m1/s1
InChIKeyQNGANGVNJGGLKJ-OAQYLSRUSA-N
XLogP4.38
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
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

2-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 3452230
(2R)-3-(2,4-dimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 25346726
(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011989
(2R)-3-(2,4-dimethoxyphenyl)-2-pyridin-3-yl-1,2-dihydroquinazolin-4-one
CID 40790567
(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
(2S)-3-(2-methoxyphenyl)-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007459
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011931
3-(2,4-dimethoxyphenyl)-2-(2-phenyltriazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 17464113
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
methyl 5-[3-(2,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methylfuran-3-carboxylate
CID 24562418
(2R)-2-(2,3-dihydroxyphenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007460
(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9012155

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 29217332) is (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QNGANGVNJGGLKJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-29-14-11-12-19(20(13-14)30-2)24-21(16-8-4-6-10-18(16)25(27)28)23-17-9-5-3-7-15(17)22(24)26/h3-13,21,23H,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 405.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 29217332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).