7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C11H17N3O2S — CID 97381256

IUPAC7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCS(=O)(=O)N1CCc2ncnc(C)c2CC1
InChIInChI=1S/C11H17N3O2S/c1-3-17(15,16)14-6-4-10-9(2)12-8-13-11(10)5-7-14/h8H,3-7H2,1-2H3
InChIKeyCDRXZIQZHUOEJX-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.54
Rot. Bonds2

About 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97381256) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97381256
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCS(=O)(=O)N1CCc2ncnc(C)c2CC1
InChIInChI=1S/C11H17N3O2S/c1-3-17(15,16)14-6-4-10-9(2)12-8-13-11(10)5-7-14/h8H,3-7H2,1-2H3
InChIKeyCDRXZIQZHUOEJX-UHFFFAOYSA-N
XLogP0.54
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97381256) is 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCS(=O)(=O)N1CCc2ncnc(C)c2CC1.
What is the InChIKey of 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is CDRXZIQZHUOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-17(15,16)14-6-4-10-9(2)12-8-13-11(10)5-7-14/h8H,3-7H2,1-2H3.
What are the key properties of 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 255.34 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97381256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).