N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine

C14H7ClF2N4O2 — CID 66608541

IUPACN-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(Nc3ccc(F)c(Cl)c3F)c2c1
InChIInChI=1S/C14H7ClF2N4O2/c15-12-9(16)2-4-11(13(12)17)20-14-8-5-7(21(22)23)1-3-10(8)18-6-19-14/h1-6H,(H,18,19,20)
InChIKeyBJZSEMDMSPFDNV-UHFFFAOYSA-N
MW336.69 g/mol
LogP4.21
Rot. Bonds3

About N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine

N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine (PubChem CID 66608541) has the molecular formula C14H7ClF2N4O2 and a molecular weight of 336.69 g/mol. Its IUPAC name is N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
PubChem CID66608541
Molecular FormulaC14H7ClF2N4O2
Molecular Weight336.69 g/mol
Exact Mass336.02
IUPAC NameN-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(Nc3ccc(F)c(Cl)c3F)c2c1
InChIInChI=1S/C14H7ClF2N4O2/c15-12-9(16)2-4-11(13(12)17)20-14-8-5-7(21(22)23)1-3-10(8)18-6-19-14/h1-6H,(H,18,19,20)
InChIKeyBJZSEMDMSPFDNV-UHFFFAOYSA-N
XLogP4.21
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898
N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
CID 44542523
3-[[6-(4-chlorophenyl)quinazolin-4-yl]amino]-2,6-difluorophenol
CID 86766693
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451
N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431691
7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 157088569
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
CID 79781354
N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162431830
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine?
The IUPAC name of N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine (CID 66608541) is N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine is O=[N+]([O-])c1ccc2ncnc(Nc3ccc(F)c(Cl)c3F)c2c1.
What is the InChIKey of N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine?
The InChIKey is BJZSEMDMSPFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N4O2/c15-12-9(16)2-4-11(13(12)17)20-14-8-5-7(21(22)23)1-3-10(8)18-6-19-14/h1-6H,(H,18,19,20).
What are the key properties of N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine?
N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine has a molecular weight of 336.69 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 66608541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).