2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine

C10H14N2S — CID 177024316

IUPAC2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine
SMILESCc1nc(C)c2c(n1)CCCSC2
InChIInChI=1S/C10H14N2S/c1-7-9-6-13-5-3-4-10(9)12-8(2)11-7/h3-6H2,1-2H3
InChIKeyXMMGYLILZYVJTM-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.27
Rot. Bonds

About 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine

2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine (PubChem CID 177024316) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine
PubChem CID177024316
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine
SMILESCc1nc(C)c2c(n1)CCCSC2
InChIInChI=1S/C10H14N2S/c1-7-9-6-13-5-3-4-10(9)12-8(2)11-7/h3-6H2,1-2H3
InChIKeyXMMGYLILZYVJTM-UHFFFAOYSA-N
XLogP2.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine?
The IUPAC name of 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine (CID 177024316) is 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine.
What is the SMILES notation for 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine?
The canonical SMILES for 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine is Cc1nc(C)c2c(n1)CCCSC2.
What is the InChIKey of 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine?
The InChIKey is XMMGYLILZYVJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-7-9-6-13-5-3-4-10(9)12-8(2)11-7/h3-6H2,1-2H3.
What are the key properties of 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine?
2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine has a molecular weight of 194.30 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5,7,8,9-tetrahydrothiepino[4,3-d]pyrimidine is sourced from PubChem (CID 177024316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).