[2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

C17H16ClF3N4O2 — CID 69081552

IUPAC[2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3ccccc3Cl)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H16ClF3N4O2/c1-24-14(22)11-7-6-9(10-4-2-3-5-12(10)18)8-13(11)25(16(24)23)27-15(26)17(19,20)21/h2-8,14,16H,22-23H2,1H3
InChIKeyKDJABPTZPPXNII-UHFFFAOYSA-N
MW400.79 g/mol
LogP2.98
Rot. Bonds2

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

[2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69081552) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69081552
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name[2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3ccccc3Cl)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H16ClF3N4O2/c1-24-14(22)11-7-6-9(10-4-2-3-5-12(10)18)8-13(11)25(16(24)23)27-15(26)17(19,20)21/h2-8,14,16H,22-23H2,1H3
InChIKeyKDJABPTZPPXNII-UHFFFAOYSA-N
XLogP2.98
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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-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
[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-(3,5-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69079769
[2,4-Diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69079921

Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69081552) is [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CN1C(N)c2ccc(-c3ccccc3Cl)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KDJABPTZPPXNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-24-14(22)11-7-6-9(10-4-2-3-5-12(10)18)8-13(11)25(16(24)23)27-15(26)17(19,20)21/h2-8,14,16H,22-23H2,1H3.
What are the key properties of [2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 400.79 g/mol, XLogP of 2.98, 2 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-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69081552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).