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

C23H21F3N4O2 — CID 69079921

IUPAC[2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3cccc(-c4ccccc4)c3)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C23H21F3N4O2/c1-29-20(27)18-11-10-17(13-19(18)30(22(29)28)32-21(31)23(24,25)26)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-13,20,22H,27-28H2,1H3
InChIKeyKKBNLSMQICJJOQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.99
Rot. Bonds3

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

[2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69079921) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69079921
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name[2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3cccc(-c4ccccc4)c3)cc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C23H21F3N4O2/c1-29-20(27)18-11-10-17(13-19(18)30(22(29)28)32-21(31)23(24,25)26)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-13,20,22H,27-28H2,1H3
InChIKeyKKBNLSMQICJJOQ-UHFFFAOYSA-N
XLogP3.99
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69079921) is [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CN1C(N)c2ccc(-c3cccc(-c4ccccc4)c3)cc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KKBNLSMQICJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-29-20(27)18-11-10-17(13-19(18)30(22(29)28)32-21(31)23(24,25)26)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-13,20,22H,27-28H2,1H3.
What are the key properties of [2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-3-methyl-7-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 442.44 g/mol, XLogP of 3.99, 3 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-(3-phenylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69079921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).