6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one

C21H24N4O4 — CID 10872967

IUPAC6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one
SMILESCOc1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(C(C)CC(C)C)c(=O)c2c1
InChIInChI=1S/C21H24N4O4/c1-13(2)11-14(3)24-20(26)18-12-17(29-4)9-10-19(18)23-21(24)22-15-5-7-16(8-6-15)25(27)28/h5-10,12-14H,11H2,1-4H3,(H,22,23)
InChIKeyRUFABYJRVUFCIQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.66
Rot. Bonds7

About 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one

6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one (PubChem CID 10872967) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one
PubChem CID10872967
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one
SMILESCOc1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(C(C)CC(C)C)c(=O)c2c1
InChIInChI=1S/C21H24N4O4/c1-13(2)11-14(3)24-20(26)18-12-17(29-4)9-10-19(18)23-21(24)22-15-5-7-16(8-6-15)25(27)28/h5-10,12-14H,11H2,1-4H3,(H,22,23)
InChIKeyRUFABYJRVUFCIQ-UHFFFAOYSA-N
XLogP4.66
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
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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Related Compounds

3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
CID 162429501
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
CID 101159829
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 167631172
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6266225
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
CID 139057814
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one?
The IUPAC name of 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one (CID 10872967) is 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one.
What is the SMILES notation for 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one?
The canonical SMILES for 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one is COc1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(C(C)CC(C)C)c(=O)c2c1.
What is the InChIKey of 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one?
The InChIKey is RUFABYJRVUFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13(2)11-14(3)24-20(26)18-12-17(29-4)9-10-19(18)23-21(24)22-15-5-7-16(8-6-15)25(27)28/h5-10,12-14H,11H2,1-4H3,(H,22,23).
What are the key properties of 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one?
6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one has a molecular weight of 396.45 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one is sourced from PubChem (CID 10872967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).