2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide

C15H19N5O4 — CID 91917342

IUPAC2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
SMILESCCc1nc(-c2c3n(c(=O)n(CC(N)=O)c2=O)CCCCC3)no1
InChIInChI=1S/C15H19N5O4/c1-2-11-17-13(18-24-11)12-9-6-4-3-5-7-19(9)15(23)20(14(12)22)8-10(16)21/h2-8H2,1H3,(H2,16,21)
InChIKeyPQFFMBVRGRKHGE-UHFFFAOYSA-N
MW333.35 g/mol
LogP-0.17
Rot. Bonds4

About 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide

2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide (PubChem CID 91917342) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
PubChem CID91917342
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
SMILESCCc1nc(-c2c3n(c(=O)n(CC(N)=O)c2=O)CCCCC3)no1
InChIInChI=1S/C15H19N5O4/c1-2-11-17-13(18-24-11)12-9-6-4-3-5-7-19(9)15(23)20(14(12)22)8-10(16)21/h2-8H2,1H3,(H2,16,21)
InChIKeyPQFFMBVRGRKHGE-UHFFFAOYSA-N
XLogP-0.17
TPSA126.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
The IUPAC name of 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide (CID 91917342) is 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide.
What is the SMILES notation for 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
The canonical SMILES for 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide is CCc1nc(-c2c3n(c(=O)n(CC(N)=O)c2=O)CCCCC3)no1.
What is the InChIKey of 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
The InChIKey is PQFFMBVRGRKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-2-11-17-13(18-24-11)12-9-6-4-3-5-7-19(9)15(23)20(14(12)22)8-10(16)21/h2-8H2,1H3,(H2,16,21).
What are the key properties of 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide has a molecular weight of 333.35 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide is sourced from PubChem (CID 91917342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).