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

C19H21F3N4O2S — CID 69079707

IUPAC[2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCSc1ccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)cc1
InChIInChI=1S/C19H21F3N4O2S/c1-3-29-13-7-4-11(5-8-13)12-6-9-14-15(10-12)26(18(24)25(2)16(14)23)28-17(27)19(20,21)22/h4-10,16,18H,3,23-24H2,1-2H3
InChIKeyIPXZKCOEDLVKHY-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.44
Rot. Bonds4

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

[2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69079707) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69079707
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name[2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCCSc1ccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)cc1
InChIInChI=1S/C19H21F3N4O2S/c1-3-29-13-7-4-11(5-8-13)12-6-9-14-15(10-12)26(18(24)25(2)16(14)23)28-17(27)19(20,21)22/h4-10,16,18H,3,23-24H2,1-2H3
InChIKeyIPXZKCOEDLVKHY-UHFFFAOYSA-N
XLogP3.44
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69079707) is [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CCSc1ccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)cc1.
What is the InChIKey of [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is IPXZKCOEDLVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-3-29-13-7-4-11(5-8-13)12-6-9-14-15(10-12)26(18(24)25(2)16(14)23)28-17(27)19(20,21)22/h4-10,16,18H,3,23-24H2,1-2H3.
What are the key properties of [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 426.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-7-(4-ethylsulfanylphenyl)-3-methyl-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69079707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).