7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

C20H18F6N4O3 — CID 87685702

IUPAC7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(C(F)(F)F)c1-c1ccc2c(NC)nc(N)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N4O.C2HF3O2/c1-3-26-14-6-4-5-12(18(19,20)21)15(14)10-7-8-11-13(9-10)24-17(22)25-16(11)23-2;3-2(4,5)1(6)7/h4-9H,3H2,1-2H3,(H3,22,23,24,25);(H,6,7)
InChIKeyWFKRGVXCSLNFKH-UHFFFAOYSA-N
MW476.38 g/mol
LogP4.97
Rot. Bonds4

About 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 87685702) has the molecular formula C20H18F6N4O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID87685702
Molecular FormulaC20H18F6N4O3
Molecular Weight476.38 g/mol
Exact Mass476.13
IUPAC Name7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(C(F)(F)F)c1-c1ccc2c(NC)nc(N)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N4O.C2HF3O2/c1-3-26-14-6-4-5-12(18(19,20)21)15(14)10-7-8-11-13(9-10)24-17(22)25-16(11)23-2;3-2(4,5)1(6)7/h4-9H,3H2,1-2H3,(H3,22,23,24,25);(H,6,7)
InChIKeyWFKRGVXCSLNFKH-UHFFFAOYSA-N
XLogP4.97
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69077338
4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 11495512
7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69077886
7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983349
3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid
CID 68767098
2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 87566537
7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine
CID 11654995
4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 68766237
2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid
CID 15982185
7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15982189
7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 15983352
4-N-(2-ethoxyphenyl)quinazoline-2,4-diamine
CID 80738238

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (CID 87685702) is 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is CCOc1cccc(C(F)(F)F)c1-c1ccc2c(NC)nc(N)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is WFKRGVXCSLNFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O.C2HF3O2/c1-3-26-14-6-4-5-12(18(19,20)21)15(14)10-7-8-11-13(9-10)24-17(22)25-16(11)23-2;3-2(4,5)1(6)7/h4-9H,3H2,1-2H3,(H3,22,23,24,25);(H,6,7).
What are the key properties of 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 476.38 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87685702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).