7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine

C15H9ClF2N4O2 — CID 10981027

IUPAC7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccc(F)c(F)c3)ncnc2cc1Cl
InChIInChI=1S/C15H9ClF2N4O2/c16-10-5-13-9(4-14(10)22(23)24)15(21-7-20-13)19-6-8-1-2-11(17)12(18)3-8/h1-5,7H,6H2,(H,19,20,21)
InChIKeyVOUFQLQIDZSRCJ-UHFFFAOYSA-N
MW350.71 g/mol
LogP4.08
Rot. Bonds4

About 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine

7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine (PubChem CID 10981027) has the molecular formula C15H9ClF2N4O2 and a molecular weight of 350.71 g/mol. Its IUPAC name is 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine
PubChem CID10981027
Molecular FormulaC15H9ClF2N4O2
Molecular Weight350.71 g/mol
Exact Mass350.04
IUPAC Name7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccc(F)c(F)c3)ncnc2cc1Cl
InChIInChI=1S/C15H9ClF2N4O2/c16-10-5-13-9(4-14(10)22(23)24)15(21-7-20-13)19-6-8-1-2-11(17)12(18)3-8/h1-5,7H,6H2,(H,19,20,21)
InChIKeyVOUFQLQIDZSRCJ-UHFFFAOYSA-N
XLogP4.08
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine
CID 70098751
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
6,7-difluoro-N-[2-(2-nitrophenyl)ethyl]quinazolin-4-amine
CID 91643496
7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-difluorophenyl)methyl]quinazoline-4,6-diamine
CID 156755708
N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine
CID 24743147
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
N-[(4-chlorophenyl)methyl]-6-ethylquinazolin-4-amine
CID 21002588
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine?
The IUPAC name of 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine (CID 10981027) is 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine?
The canonical SMILES for 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine is O=[N+]([O-])c1cc2c(NCc3ccc(F)c(F)c3)ncnc2cc1Cl.
What is the InChIKey of 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine?
The InChIKey is VOUFQLQIDZSRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N4O2/c16-10-5-13-9(4-14(10)22(23)24)15(21-7-20-13)19-6-8-1-2-11(17)12(18)3-8/h1-5,7H,6H2,(H,19,20,21).
What are the key properties of 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine?
7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine has a molecular weight of 350.71 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 10981027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).