N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine

C15H12ClFN4O3 — CID 142750756

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(Nc1ccc(F)c(Cl)c1)N=CN2
InChIInChI=1S/C15H12ClFN4O3/c1-24-14-6-12-9(5-13(14)21(22)23)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8/h2-7,15,20H,1H3,(H,18,19)
InChIKeyVQMJKMRMDRSNFQ-UHFFFAOYSA-N
MW350.74 g/mol
LogP3.96
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine (PubChem CID 142750756) has the molecular formula C15H12ClFN4O3 and a molecular weight of 350.74 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine
PubChem CID142750756
Molecular FormulaC15H12ClFN4O3
Molecular Weight350.74 g/mol
Exact Mass350.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(Nc1ccc(F)c(Cl)c1)N=CN2
InChIInChI=1S/C15H12ClFN4O3/c1-24-14-6-12-9(5-13(14)21(22)23)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8/h2-7,15,20H,1H3,(H,18,19)
InChIKeyVQMJKMRMDRSNFQ-UHFFFAOYSA-N
XLogP3.96
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 53.96
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

7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde
CID 175207421
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
N-(3-chloro-4-fluoroanilino)nitramide
CID 175062714
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7969673

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine (CID 142750756) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine is COc1cc2c(cc1[N+](=O)[O-])C(Nc1ccc(F)c(Cl)c1)N=CN2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine?
The InChIKey is VQMJKMRMDRSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O3/c1-24-14-6-12-9(5-13(14)21(22)23)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8/h2-7,15,20H,1H3,(H,18,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine has a molecular weight of 350.74 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine is sourced from PubChem (CID 142750756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).