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

C21H23N5O4 — CID 91809953

IUPAC2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C21H23N5O4/c1-13-7-9-15(10-8-13)23-17(27)12-26-20(28)18(19-22-14(2)30-24-19)16-6-4-3-5-11-25(16)21(26)29/h7-10H,3-6,11-12H2,1-2H3,(H,23,27)
InChIKeyQJTXRNBLTKFARU-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.04
Rot. Bonds4

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

2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 91809953) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID91809953
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C21H23N5O4/c1-13-7-9-15(10-8-13)23-17(27)12-26-20(28)18(19-22-14(2)30-24-19)16-6-4-3-5-11-25(16)21(26)29/h7-10H,3-6,11-12H2,1-2H3,(H,23,27)
InChIKeyQJTXRNBLTKFARU-UHFFFAOYSA-N
XLogP2.04
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]-N-phenylacetamide
CID 91809820
N-(3,4-dimethylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91809959
N-(3-chlorophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
CID 91810076
N-(3,4-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91810120
N-(2-chloro-4-methylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91810080
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91809993
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 91890504
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
N-(2,3-dimethylphenyl)-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91890512
N-(2,4-difluorophenyl)-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 91810149
N-cyclopentyl-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 91809912
N-cyclohexyl-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 91809995

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide (CID 91809953) is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCCC3)cc1.
What is the InChIKey of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is QJTXRNBLTKFARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-7-9-15(10-8-13)23-17(27)12-26-20(28)18(19-22-14(2)30-24-19)16-6-4-3-5-11-25(16)21(26)29/h7-10H,3-6,11-12H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 409.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 91809953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).