N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine

C11H17N3OS — CID 83871703

IUPACN-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine
SMILESCNCc1nc(SC)nc2c1CCOCC2
InChIInChI=1S/C11H17N3OS/c1-12-7-10-8-3-5-15-6-4-9(8)13-11(14-10)16-2/h12H,3-7H2,1-2H3
InChIKeyBNOXFFIITAYRDY-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.03
Rot. Bonds3

About N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine

N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine (PubChem CID 83871703) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine
PubChem CID83871703
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC NameN-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine
SMILESCNCc1nc(SC)nc2c1CCOCC2
InChIInChI=1S/C11H17N3OS/c1-12-7-10-8-3-5-15-6-4-9(8)13-11(14-10)16-2/h12H,3-7H2,1-2H3
InChIKeyBNOXFFIITAYRDY-UHFFFAOYSA-N
XLogP1.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine?
The IUPAC name of N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine (CID 83871703) is N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine is CNCc1nc(SC)nc2c1CCOCC2.
What is the InChIKey of N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine?
The InChIKey is BNOXFFIITAYRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-12-7-10-8-3-5-15-6-4-9(8)13-11(14-10)16-2/h12H,3-7H2,1-2H3.
What are the key properties of N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine?
N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine has a molecular weight of 239.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine is sourced from PubChem (CID 83871703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).