N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine

C17H13F3N4O3 — CID 172907359

IUPACN-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1ccc(N(C)c2nc(C(F)(F)F)nc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N4O3/c1-23(10-7-8-14(27-2)13(9-10)24(25)26)15-11-5-3-4-6-12(11)21-16(22-15)17(18,19)20/h3-9H,1-2H3
InChIKeyRTQFFILDHWJBMZ-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.33
Rot. Bonds4

About N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine

N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 172907359) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID172907359
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC NameN-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1ccc(N(C)c2nc(C(F)(F)F)nc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N4O3/c1-23(10-7-8-14(27-2)13(9-10)24(25)26)15-11-5-3-4-6-12(11)21-16(22-15)17(18,19)20/h3-9H,1-2H3
InChIKeyRTQFFILDHWJBMZ-UHFFFAOYSA-N
XLogP4.33
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
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

1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154774344
N,2-dimethyl-N-(4-nitrophenyl)quinazolin-4-amine
CID 11150552
4-nitro-2-(trifluoromethyl)quinoline
CID 19034696
9-chloro-4-methoxy-1-nitroacridine
CID 18505069
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2883984
2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-3-methylbutanamide
CID 164621719
2-(3,4-dimethoxyphenyl)-N,N-dimethylquinazolin-4-amine
CID 132524311
(4-methoxy-3-nitrophenyl)-naphthalen-1-ylmethanol
CID 91678597
4-methoxy-N'-methyl-3-nitro-N'-phenylbenzohydrazide
CID 17432301
3,4-dimethoxy-2-(trifluoromethyl)quinoline
CID 69305906
2-hydrazinyl-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11702079

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine (CID 172907359) is N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine is COc1ccc(N(C)c2nc(C(F)(F)F)nc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is RTQFFILDHWJBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-23(10-7-8-14(27-2)13(9-10)24(25)26)15-11-5-3-4-6-12(11)21-16(22-15)17(18,19)20/h3-9H,1-2H3.
What are the key properties of N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine?
N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 378.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 172907359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).