4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine

C9H14N4S — CID 83871710

IUPAC4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2c1CCSCC2
InChIInChI=1S/C9H14N4S/c1-11-8-6-2-4-14-5-3-7(6)12-9(10)13-8/h2-5H2,1H3,(H3,10,11,12,13)
InChIKeyOGWZARUAJGKXKB-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.93
Rot. Bonds1

About 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine

4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine (PubChem CID 83871710) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine
PubChem CID83871710
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2c1CCSCC2
InChIInChI=1S/C9H14N4S/c1-11-8-6-2-4-14-5-3-7(6)12-9(10)13-8/h2-5H2,1H3,(H3,10,11,12,13)
InChIKeyOGWZARUAJGKXKB-UHFFFAOYSA-N
XLogP0.93
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine 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 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine (CID 83871710) is 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine is CNc1nc(N)nc2c1CCSCC2.
What is the InChIKey of 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine?
The InChIKey is OGWZARUAJGKXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-11-8-6-2-4-14-5-3-7(6)12-9(10)13-8/h2-5H2,1H3,(H3,10,11,12,13).
What are the key properties of 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine?
4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine has a molecular weight of 210.31 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 83871710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).