2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol

C15H12N4O3 — CID 21002451

IUPAC2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
SMILESCc1ccc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1
InChIInChI=1S/C15H12N4O3/c1-9-2-4-12-11(6-9)15(17-8-16-12)18-13-7-10(19(21)22)3-5-14(13)20/h2-8,20H,1H3,(H,16,17,18)
InChIKeyVFSQKRNRPRMNCY-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.30
Rot. Bonds3

About 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol

2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol (PubChem CID 21002451) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol.

Molecular Properties

Compound Name2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
PubChem CID21002451
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
SMILESCc1ccc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1
InChIInChI=1S/C15H12N4O3/c1-9-2-4-12-11(6-9)15(17-8-16-12)18-13-7-10(19(21)22)3-5-14(13)20/h2-8,20H,1H3,(H,16,17,18)
InChIKeyVFSQKRNRPRMNCY-UHFFFAOYSA-N
XLogP3.30
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
4-chloro-2-[(6-methylquinazolin-4-yl)amino]phenol
CID 21002450
4-methyl-2-(quinazolin-4-ylamino)phenol
CID 725411
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
6-methyl-N-(5-nitro-2,3-dihydro-1H-inden-2-yl)quinazolin-4-amine
CID 144711397
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898
4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
CID 66608541
methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012472
2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
CID 21012462
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
CID 79781354

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol?
The IUPAC name of 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol (CID 21002451) is 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol.
What is the SMILES notation for 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol?
The canonical SMILES for 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol is Cc1ccc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1.
What is the InChIKey of 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol?
The InChIKey is VFSQKRNRPRMNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-9-2-4-12-11(6-9)15(17-8-16-12)18-13-7-10(19(21)22)3-5-14(13)20/h2-8,20H,1H3,(H,16,17,18).
What are the key properties of 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol?
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol has a molecular weight of 296.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol is sourced from PubChem (CID 21002451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).