2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one

C13H15N5O2 — CID 936962

IUPAC2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one
SMILESCc1cc(C)n(-c2ncc3c(n2)N(C)CCOC3=O)n1
InChIInChI=1S/C13H15N5O2/c1-8-6-9(2)18(16-8)13-14-7-10-11(15-13)17(3)4-5-20-12(10)19/h6-7H,4-5H2,1-3H3
InChIKeyARSYWHOAGVQBAN-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.89
Rot. Bonds1

About 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one

2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one (PubChem CID 936962) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one
PubChem CID936962
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one
SMILESCc1cc(C)n(-c2ncc3c(n2)N(C)CCOC3=O)n1
InChIInChI=1S/C13H15N5O2/c1-8-6-9(2)18(16-8)13-14-7-10-11(15-13)17(3)4-5-20-12(10)19/h6-7H,4-5H2,1-3H3
InChIKeyARSYWHOAGVQBAN-UHFFFAOYSA-N
XLogP0.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one (CID 936962) is 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one is Cc1cc(C)n(-c2ncc3c(n2)N(C)CCOC3=O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
The InChIKey is ARSYWHOAGVQBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-8-6-9(2)18(16-8)13-14-7-10-11(15-13)17(3)4-5-20-12(10)19/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one has a molecular weight of 273.30 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one is sourced from PubChem (CID 936962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).