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

C20H23F3N4O2 — CID 69075796

IUPAC[2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCN1C(N)c2ccc(-c3ccccc3C)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C20H23F3N4O2/c1-3-10-26-17(24)15-9-8-13(14-7-5-4-6-12(14)2)11-16(15)27(19(26)25)29-18(28)20(21,22)23/h4-9,11,17,19H,3,10,24-25H2,1-2H3
InChIKeyAMEBYLJYSMDEOF-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.41
Rot. Bonds4

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

[2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69075796) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69075796
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCN1C(N)c2ccc(-c3ccccc3C)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C20H23F3N4O2/c1-3-10-26-17(24)15-9-8-13(14-7-5-4-6-12(14)2)11-16(15)27(19(26)25)29-18(28)20(21,22)23/h4-9,11,17,19H,3,10,24-25H2,1-2H3
InChIKeyAMEBYLJYSMDEOF-UHFFFAOYSA-N
XLogP3.41
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2,4-diamino-7-(2-methylphenyl)-3-propyl-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-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
(2,4-Diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate
CID 69078970

Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69075796) is [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CCCN1C(N)c2ccc(-c3ccccc3C)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is AMEBYLJYSMDEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-3-10-26-17(24)15-9-8-13(14-7-5-4-6-12(14)2)11-16(15)27(19(26)25)29-18(28)20(21,22)23/h4-9,11,17,19H,3,10,24-25H2,1-2H3.
What are the key properties of [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 408.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-7-(2-methylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69075796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).