2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one

C25H28N6O — CID 46064111

IUPAC2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C(C)C)C(C)C4)n23)cc1
InChIInChI=1S/C25H28N6O/c1-16(2)24(32)30-14-13-29(15-18(30)4)25-26-21-8-6-5-7-20(21)23-28-27-22(31(23)25)19-11-9-17(3)10-12-19/h5-12,16,18H,13-15H2,1-4H3
InChIKeyLNZNQVAQJJDFRQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.95
Rot. Bonds3

About 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one

2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one (PubChem CID 46064111) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
PubChem CID46064111
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C(C)C)C(C)C4)n23)cc1
InChIInChI=1S/C25H28N6O/c1-16(2)24(32)30-14-13-29(15-18(30)4)25-26-21-8-6-5-7-20(21)23-28-27-22(31(23)25)19-11-9-17(3)10-12-19/h5-12,16,18H,13-15H2,1-4H3
InChIKeyLNZNQVAQJJDFRQ-UHFFFAOYSA-N
XLogP3.95
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one (CID 46064111) is 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one is Cc1ccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C(C)C)C(C)C4)n23)cc1.
What is the InChIKey of 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one?
The InChIKey is LNZNQVAQJJDFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16(2)24(32)30-14-13-29(15-18(30)4)25-26-21-8-6-5-7-20(21)23-28-27-22(31(23)25)19-11-9-17(3)10-12-19/h5-12,16,18H,13-15H2,1-4H3.
What are the key properties of 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one?
2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one has a molecular weight of 428.54 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46064111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).