(2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate

C17H17F3N4O2 — CID 69078970

IUPAC(2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3ccccc3)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H17F3N4O2/c1-23-14(21)12-8-7-11(10-5-3-2-4-6-10)9-13(12)24(16(23)22)26-15(25)17(18,19)20/h2-9,14,16H,21-22H2,1H3
InChIKeyHUSRMTUEMDEBRW-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.33
Rot. Bonds2

About (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate

(2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 69078970) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate
PubChem CID69078970
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name(2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3ccccc3)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H17F3N4O2/c1-23-14(21)12-8-7-11(10-5-3-2-4-6-10)9-13(12)24(16(23)22)26-15(25)17(18,19)20/h2-9,14,16H,21-22H2,1H3
InChIKeyHUSRMTUEMDEBRW-UHFFFAOYSA-N
XLogP2.33
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(3-Carbamoyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate
CID 67973709
[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
[2,4-Diamino-3-methyl-7-(2-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69079279
[2,4-Diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69079356
[2,4-Diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69079707

Frequently Asked Questions

What is the IUPAC name of (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate (CID 69078970) is (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate is CN1C(N)c2ccc(-c3ccccc3)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is HUSRMTUEMDEBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-23-14(21)12-8-7-11(10-5-3-2-4-6-10)9-13(12)24(16(23)22)26-15(25)17(18,19)20/h2-9,14,16H,21-22H2,1H3.
What are the key properties of (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate?
(2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 366.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diamino-3-methyl-7-phenyl-2,4-dihydroquinazolin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 69078970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).