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

C18H19F3N4O2S — CID 69077381

IUPAC[2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCSc1cccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)c1
InChIInChI=1S/C18H19F3N4O2S/c1-24-15(22)13-7-6-11(10-4-3-5-12(8-10)28-2)9-14(13)25(17(24)23)27-16(26)18(19,20)21/h3-9,15,17H,22-23H2,1-2H3
InChIKeyGZGFKUQNNBDUNT-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.05
Rot. Bonds3

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

[2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69077381) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69077381
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name[2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCSc1cccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)c1
InChIInChI=1S/C18H19F3N4O2S/c1-24-15(22)13-7-6-11(10-4-3-5-12(8-10)28-2)9-14(13)25(17(24)23)27-16(26)18(19,20)21/h3-9,15,17H,22-23H2,1-2H3
InChIKeyGZGFKUQNNBDUNT-UHFFFAOYSA-N
XLogP3.05
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69077381) is [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CSc1cccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)c1.
What is the InChIKey of [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GZGFKUQNNBDUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-24-15(22)13-7-6-11(10-4-3-5-12(8-10)28-2)9-14(13)25(17(24)23)27-16(26)18(19,20)21/h3-9,15,17H,22-23H2,1-2H3.
What are the key properties of [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 412.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-3-methyl-7-(3-methylsulfanylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69077381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).