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

C17H15Cl2F3N4O2 — CID 69077339

IUPAC[2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3c(Cl)cccc3Cl)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H15Cl2F3N4O2/c1-25-14(23)9-6-5-8(13-10(18)3-2-4-11(13)19)7-12(9)26(16(25)24)28-15(27)17(20,21)22/h2-7,14,16H,23-24H2,1H3
InChIKeyQDGMNWFTIBOIDS-UHFFFAOYSA-N
MW435.23 g/mol
LogP3.63
Rot. Bonds2

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

[2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69077339) has the molecular formula C17H15Cl2F3N4O2 and a molecular weight of 435.23 g/mol. Its IUPAC name is [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69077339
Molecular FormulaC17H15Cl2F3N4O2
Molecular Weight435.23 g/mol
Exact Mass434.05
IUPAC Name[2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3c(Cl)cccc3Cl)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H15Cl2F3N4O2/c1-25-14(23)9-6-5-8(13-10(18)3-2-4-11(13)19)7-12(9)26(16(25)24)28-15(27)17(20,21)22/h2-7,14,16H,23-24H2,1H3
InChIKeyQDGMNWFTIBOIDS-UHFFFAOYSA-N
XLogP3.63
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2,4-diamino-7-(2,6-dichlorophenyl)-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-7-(2,6-dimethylphenyl)-3-ethyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69076596
[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
[2,4-Diamino-3-ethyl-7-(2-methylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69080498
[2,4-Diamino-7-(2-chlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69081552

Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69077339) is [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CN1C(N)c2ccc(-c3c(Cl)cccc3Cl)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QDGMNWFTIBOIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N4O2/c1-25-14(23)9-6-5-8(13-10(18)3-2-4-11(13)19)7-12(9)26(16(25)24)28-15(27)17(20,21)22/h2-7,14,16H,23-24H2,1H3.
What are the key properties of [2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 435.23 g/mol, XLogP of 3.63, 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-(2,6-dichlorophenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69077339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).