7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine

C21H16N4O3 — CID 167668769

IUPAC7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O3/c1-14-11-19-18(12-20(14)25(26)27)21(23-13-22-19)24-15-7-9-17(10-8-15)28-16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23,24)
InChIKeyLMEYNUHBDUURNG-UHFFFAOYSA-N
MW372.38 g/mol
LogP5.38
Rot. Bonds5

About 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine

7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine (PubChem CID 167668769) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine
PubChem CID167668769
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O3/c1-14-11-19-18(12-20(14)25(26)27)21(23-13-22-19)24-15-7-9-17(10-8-15)28-16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23,24)
InChIKeyLMEYNUHBDUURNG-UHFFFAOYSA-N
XLogP5.38
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.38
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

[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate
CID 146470038
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
6-chloro-7-nitro-N-phenylquinazolin-4-amine
CID 141449304
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
6-iodo-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54010523
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
N-(2-bromo-4-phenoxyphenyl)-6,7-dimethylquinazolin-4-amine;hydrochloride
CID 159999209
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine?
The IUPAC name of 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine (CID 167668769) is 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine is Cc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine?
The InChIKey is LMEYNUHBDUURNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-14-11-19-18(12-20(14)25(26)27)21(23-13-22-19)24-15-7-9-17(10-8-15)28-16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23,24).
What are the key properties of 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine?
7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine has a molecular weight of 372.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 167668769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).