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

C20H23F3N4O2 — CID 69079356

IUPAC[2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1cccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)c1
InChIInChI=1S/C20H23F3N4O2/c1-11(2)12-5-4-6-13(9-12)14-7-8-15-16(10-14)27(19(25)26(3)17(15)24)29-18(28)20(21,22)23/h4-11,17,19H,24-25H2,1-3H3
InChIKeyCBGCUKGGMGGFDT-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.45
Rot. Bonds3

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

[2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69079356) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69079356
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1cccc(-c2ccc3c(c2)N(OC(=O)C(F)(F)F)C(N)N(C)C3N)c1
InChIInChI=1S/C20H23F3N4O2/c1-11(2)12-5-4-6-13(9-12)14-7-8-15-16(10-14)27(19(25)26(3)17(15)24)29-18(28)20(21,22)23/h4-11,17,19H,24-25H2,1-3H3
InChIKeyCBGCUKGGMGGFDT-UHFFFAOYSA-N
XLogP3.45
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.45
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-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69079356) is [2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is CC(C)c1cccc(-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-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CBGCUKGGMGGFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-11(2)12-5-4-6-13(9-12)14-7-8-15-16(10-14)27(19(25)26(3)17(15)24)29-18(28)20(21,22)23/h4-11,17,19H,24-25H2,1-3H3.
What are the key properties of [2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-3-methyl-7-(3-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 408.42 g/mol, XLogP of 3.45, 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-propan-2-ylphenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69079356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).