6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one

C17H13F3N4O4 — CID 137316824

IUPAC6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCc3ccc(OCC(F)(F)F)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H13F3N4O4/c18-17(19,20)8-28-11-3-1-10(2-4-11)7-21-14-6-13-12(5-15(14)24(26)27)16(25)23-9-22-13/h1-6,9,21H,7-8H2,(H,22,23,25)
InChIKeyYSQIZDOPTMJNNY-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.38
Rot. Bonds6

About 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one

6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one (PubChem CID 137316824) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
PubChem CID137316824
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCc3ccc(OCC(F)(F)F)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H13F3N4O4/c18-17(19,20)8-28-11-3-1-10(2-4-11)7-21-14-6-13-12(5-15(14)24(26)27)16(25)23-9-22-13/h1-6,9,21H,7-8H2,(H,22,23,25)
InChIKeyYSQIZDOPTMJNNY-UHFFFAOYSA-N
XLogP3.38
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.38
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-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137261840
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262903
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one (CID 137316824) is 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCc3ccc(OCC(F)(F)F)cc3)c([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one?
The InChIKey is YSQIZDOPTMJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c18-17(19,20)8-28-11-3-1-10(2-4-11)7-21-14-6-13-12(5-15(14)24(26)27)16(25)23-9-22-13/h1-6,9,21H,7-8H2,(H,22,23,25).
What are the key properties of 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one?
6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one has a molecular weight of 394.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137316824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).