2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione

C19H20N4O3 — CID 91890519

IUPAC2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione
SMILESCc1nc(-c2c3n(c(=O)n(Cc4ccccc4)c2=O)CCCCC3)no1
InChIInChI=1S/C19H20N4O3/c1-13-20-17(21-26-13)16-15-10-6-3-7-11-22(15)19(25)23(18(16)24)12-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyCKRYDTLXVKVEPT-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.14
Rot. Bonds3

About 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione

2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione (PubChem CID 91890519) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione
PubChem CID91890519
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione
SMILESCc1nc(-c2c3n(c(=O)n(Cc4ccccc4)c2=O)CCCCC3)no1
InChIInChI=1S/C19H20N4O3/c1-13-20-17(21-26-13)16-15-10-6-3-7-11-22(15)19(25)23(18(16)24)12-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyCKRYDTLXVKVEPT-UHFFFAOYSA-N
XLogP2.14
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione 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-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione?
The IUPAC name of 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione (CID 91890519) is 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione.
What is the SMILES notation for 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione?
The canonical SMILES for 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione is Cc1nc(-c2c3n(c(=O)n(Cc4ccccc4)c2=O)CCCCC3)no1.
What is the InChIKey of 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione?
The InChIKey is CKRYDTLXVKVEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-20-17(21-26-13)16-15-10-6-3-7-11-22(15)19(25)23(18(16)24)12-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3.
What are the key properties of 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione?
2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione is sourced from PubChem (CID 91890519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).