2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C20H17F3N4O4 — CID 170107208

IUPAC2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESC=Cc1nc(NCc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C20H17F3N4O4/c1-4-18-25-15-9-17(31-3)16(30-2)8-14(15)19(26-18)24-10-11-5-12(20(21,22)23)7-13(6-11)27(28)29/h4-9H,1,10H2,2-3H3,(H,24,25,26)
InChIKeySEXLFJLJYBQSBN-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.83
Rot. Bonds7

About 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 170107208) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID170107208
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESC=Cc1nc(NCc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C20H17F3N4O4/c1-4-18-25-15-9-17(31-3)16(30-2)8-14(15)19(26-18)24-10-11-5-12(20(21,22)23)7-13(6-11)27(28)29/h4-9H,1,10H2,2-3H3,(H,24,25,26)
InChIKeySEXLFJLJYBQSBN-UHFFFAOYSA-N
XLogP4.83
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 169132985
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
CID 68516868
2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 117089958
2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine
CID 155524716
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate
CID 167197929
tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166476469
CID 174104372
CID 174104372
2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
CID 166476367
N-[[4-amino-6-(trifluoromethyl)-2-pyridinyl]methyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 170146414

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 170107208) is 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is C=Cc1nc(NCc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1.
What is the InChIKey of 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is SEXLFJLJYBQSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-4-18-25-15-9-17(31-3)16(30-2)8-14(15)19(26-18)24-10-11-5-12(20(21,22)23)7-13(6-11)27(28)29/h4-9H,1,10H2,2-3H3,(H,24,25,26).
What are the key properties of 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 434.37 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6,7-dimethoxy-N-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 170107208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).