[2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

C21H25F3N4O2 — CID 69078224

IUPAC[2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCN1C(N)c2ccc(-c3c(C)cccc3C)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C21H25F3N4O2/c1-4-10-27-18(25)15-9-8-14(17-12(2)6-5-7-13(17)3)11-16(15)28(20(27)26)30-19(29)21(22,23)24/h5-9,11,18,20H,4,10,25-26H2,1-3H3
InChIKeyXNBCEGHAUDDBFO-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.72
Rot. Bonds4

About [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

[2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69078224) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69078224
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name[2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCN1C(N)c2ccc(-c3c(C)cccc3C)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C21H25F3N4O2/c1-4-10-27-18(25)15-9-8-14(17-12(2)6-5-7-13(17)3)11-16(15)28(20(27)26)30-19(29)21(22,23)24/h5-9,11,18,20H,4,10,25-26H2,1-3H3
InChIKeyXNBCEGHAUDDBFO-UHFFFAOYSA-N
XLogP3.72
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54399299
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54438759
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57304367
6-methyl-5-nitro-2-[3-(trifluoromethyl)phenyl]-1H-isoquinolin-1-amine
CID 67438199
6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
CID 68777316
6-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
CID 68779794
[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

Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69078224) is [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CCCN1C(N)c2ccc(-c3c(C)cccc3C)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is XNBCEGHAUDDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-4-10-27-18(25)15-9-8-14(17-12(2)6-5-7-13(17)3)11-16(15)28(20(27)26)30-19(29)21(22,23)24/h5-9,11,18,20H,4,10,25-26H2,1-3H3.
What are the key properties of [2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 422.45 g/mol, XLogP of 3.72, 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-(2,6-dimethylphenyl)-3-propyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69078224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).