N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide

C11H19N5O2S — CID 56895176

IUPACN-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ncnc2c1CCNCC2
InChIInChI=1S/C11H19N5O2S/c1-12-19(17,18)7-6-14-11-9-2-4-13-5-3-10(9)15-8-16-11/h8,12-13H,2-7H2,1H3,(H,14,15,16)
InChIKeyOHTPAAUGERJHNA-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.87
Rot. Bonds5

About N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide

N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide (PubChem CID 56895176) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide
PubChem CID56895176
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC NameN-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ncnc2c1CCNCC2
InChIInChI=1S/C11H19N5O2S/c1-12-19(17,18)7-6-14-11-9-2-4-13-5-3-10(9)15-8-16-11/h8,12-13H,2-7H2,1H3,(H,14,15,16)
InChIKeyOHTPAAUGERJHNA-UHFFFAOYSA-N
XLogP-0.87
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide?
The IUPAC name of N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide (CID 56895176) is N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide.
What is the SMILES notation for N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide?
The canonical SMILES for N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide is CNS(=O)(=O)CCNc1ncnc2c1CCNCC2.
What is the InChIKey of N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide?
The InChIKey is OHTPAAUGERJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-12-19(17,18)7-6-14-11-9-2-4-13-5-3-10(9)15-8-16-11/h8,12-13H,2-7H2,1H3,(H,14,15,16).
What are the key properties of N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide?
N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide has a molecular weight of 285.37 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanesulfonamide is sourced from PubChem (CID 56895176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).