2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one

C24H26N4O2 — CID 93070102

IUPAC2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCCCCc1nc2c3ccccc3n([C@H](C)C(=O)c3ccc(C)c(C)c3)c(=O)n2n1
InChIInChI=1S/C24H26N4O2/c1-5-6-11-21-25-23-19-9-7-8-10-20(19)27(24(30)28(23)26-21)17(4)22(29)18-13-12-15(2)16(3)14-18/h7-10,12-14,17H,5-6,11H2,1-4H3/t17-/m1/s1
InChIKeyGKULVJOGNSCNFO-QGZVFWFLSA-N
MW402.50 g/mol
LogP4.45
Rot. Bonds6

About 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one

2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one (PubChem CID 93070102) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one.

Molecular Properties

Compound Name2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one
PubChem CID93070102
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCCCCc1nc2c3ccccc3n([C@H](C)C(=O)c3ccc(C)c(C)c3)c(=O)n2n1
InChIInChI=1S/C24H26N4O2/c1-5-6-11-21-25-23-19-9-7-8-10-20(19)27(24(30)28(23)26-21)17(4)22(29)18-13-12-15(2)16(3)14-18/h7-10,12-14,17H,5-6,11H2,1-4H3/t17-/m1/s1
InChIKeyGKULVJOGNSCNFO-QGZVFWFLSA-N
XLogP4.45
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The IUPAC name of 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one (CID 93070102) is 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one.
What is the SMILES notation for 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The canonical SMILES for 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one is CCCCc1nc2c3ccccc3n([C@H](C)C(=O)c3ccc(C)c(C)c3)c(=O)n2n1.
What is the InChIKey of 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The InChIKey is GKULVJOGNSCNFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-5-6-11-21-25-23-19-9-7-8-10-20(19)27(24(30)28(23)26-21)17(4)22(29)18-13-12-15(2)16(3)14-18/h7-10,12-14,17H,5-6,11H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one has a molecular weight of 402.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-one is sourced from PubChem (CID 93070102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).