7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C16H25N3O3 — CID 50970738

IUPAC7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCCCOCC(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C16H25N3O3/c1-4-5-10-22-11-15(20)19-8-6-13-14(7-9-19)17-12(2)18(3)16(13)21/h4-11H2,1-3H3
InChIKeyYZXGLYJENSKCCG-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.83
Rot. Bonds5

About 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50970738) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50970738
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCCCOCC(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C16H25N3O3/c1-4-5-10-22-11-15(20)19-8-6-13-14(7-9-19)17-12(2)18(3)16(13)21/h4-11H2,1-3H3
InChIKeyYZXGLYJENSKCCG-UHFFFAOYSA-N
XLogP0.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)acetate
CID 50953421
4-[2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione
CID 50964274
2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50974041
2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxylate
CID 50985145

Frequently Asked Questions

What is the IUPAC name of 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50970738) is 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is CCCCOCC(=O)N1CCc2nc(C)n(C)c(=O)c2CC1.
What is the InChIKey of 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is YZXGLYJENSKCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-5-10-22-11-15(20)19-8-6-13-14(7-9-19)17-12(2)18(3)16(13)21/h4-11H2,1-3H3.
What are the key properties of 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 307.39 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-butoxyacetyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50970738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).