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

C17H14F6N4O2 — CID 87844837

IUPAC[2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3c(F)cc(F)cc3F)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H14F6N4O2/c1-26-14(24)9-3-2-7(13-10(19)5-8(18)6-11(13)20)4-12(9)27(16(26)25)29-15(28)17(21,22)23/h2-6,14,16H,24-25H2,1H3
InChIKeyATMSSLHVDDZHAC-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.74
Rot. Bonds2

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

[2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87844837) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID87844837
Molecular FormulaC17H14F6N4O2
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC Name[2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3c(F)cc(F)cc3F)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C17H14F6N4O2/c1-26-14(24)9-3-2-7(13-10(19)5-8(18)6-11(13)20)4-12(9)27(16(26)25)29-15(28)17(21,22)23/h2-6,14,16H,24-25H2,1H3
InChIKeyATMSSLHVDDZHAC-UHFFFAOYSA-N
XLogP2.74
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 87844837) is [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CN1C(N)c2ccc(-c3c(F)cc(F)cc3F)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ATMSSLHVDDZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c1-26-14(24)9-3-2-7(13-10(19)5-8(18)6-11(13)20)4-12(9)27(16(26)25)29-15(28)17(21,22)23/h2-6,14,16H,24-25H2,1H3.
What are the key properties of [2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-3-methyl-7-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 420.31 g/mol, XLogP of 2.74, 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-(2,4,6-trifluorophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87844837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).