2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine

C9H13N3O2S — CID 11107084

IUPAC2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCS(=O)(=O)c1nc(N)c2c(n1)CCCC2
InChIInChI=1S/C9H13N3O2S/c1-15(13,14)9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H2,1H3,(H2,10,11,12)
InChIKeyOXBIHBADTDSYEQ-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.34
Rot. Bonds1

About 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine

2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 11107084) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID11107084
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCS(=O)(=O)c1nc(N)c2c(n1)CCCC2
InChIInChI=1S/C9H13N3O2S/c1-15(13,14)9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H2,1H3,(H2,10,11,12)
InChIKeyOXBIHBADTDSYEQ-UHFFFAOYSA-N
XLogP0.34
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 11107084) is 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine is CS(=O)(=O)c1nc(N)c2c(n1)CCCC2.
What is the InChIKey of 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is OXBIHBADTDSYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-15(13,14)9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H2,1H3,(H2,10,11,12).
What are the key properties of 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 227.29 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 11107084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).