2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine

C9H13N3S — CID 83871652

IUPAC2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine
SMILESCc1nc(N)c2c(n1)CCSCC2
InChIInChI=1S/C9H13N3S/c1-6-11-8-3-5-13-4-2-7(8)9(10)12-6/h2-5H2,1H3,(H2,10,11,12)
InChIKeyNZGYAOSECAVUNX-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.20
Rot. Bonds

About 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine

2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine (PubChem CID 83871652) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine
PubChem CID83871652
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine
SMILESCc1nc(N)c2c(n1)CCSCC2
InChIInChI=1S/C9H13N3S/c1-6-11-8-3-5-13-4-2-7(8)9(10)12-6/h2-5H2,1H3,(H2,10,11,12)
InChIKeyNZGYAOSECAVUNX-UHFFFAOYSA-N
XLogP1.20
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine (CID 83871652) is 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine is Cc1nc(N)c2c(n1)CCSCC2.
What is the InChIKey of 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine?
The InChIKey is NZGYAOSECAVUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-6-11-8-3-5-13-4-2-7(8)9(10)12-6/h2-5H2,1H3,(H2,10,11,12).
What are the key properties of 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine?
2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine has a molecular weight of 195.29 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidin-4-amine is sourced from PubChem (CID 83871652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).