[2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

C19H21F3N4O2 — CID 69080498

IUPAC[2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCN1C(N)c2ccc(-c3ccccc3C)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C19H21F3N4O2/c1-3-25-16(23)14-9-8-12(13-7-5-4-6-11(13)2)10-15(14)26(18(25)24)28-17(27)19(20,21)22/h4-10,16,18H,3,23-24H2,1-2H3
InChIKeyKHZBFEGXRKTUIC-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.02
Rot. Bonds3

About [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

[2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69080498) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69080498
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name[2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCN1C(N)c2ccc(-c3ccccc3C)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C19H21F3N4O2/c1-3-25-16(23)14-9-8-12(13-7-5-4-6-11(13)2)10-15(14)26(18(25)24)28-17(27)19(20,21)22/h4-10,16,18H,3,23-24H2,1-2H3
InChIKeyKHZBFEGXRKTUIC-UHFFFAOYSA-N
XLogP3.02
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

1-butyl-3-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]urea
CID 20269147
1-(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-(trifluoromethyl)phenyl)urea
CID 45504792
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea
CID 22430362
1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 54264114
[2,4-Diamino-7-(2,3-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69073140
[2,4-Diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69075796
[2,4-Diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69076543
[2,4-Diamino-7-(2,6-dimethylphenyl)-3-ethyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69076596
[2,4-Diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69077339
[2,4-Diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69077381
[2,4-Diamino-7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69077887
[2,4-Diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69078224

Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69080498) is [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CCN1C(N)c2ccc(-c3ccccc3C)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KHZBFEGXRKTUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-3-25-16(23)14-9-8-12(13-7-5-4-6-11(13)2)10-15(14)26(18(25)24)28-17(27)19(20,21)22/h4-10,16,18H,3,23-24H2,1-2H3.
What are the key properties of [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 394.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69080498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).