4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane

C11H16ClN3OS — CID 144717519

IUPAC4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
SMILESCSc1nc(Cl)cc(N2CCOCC(C)C2)n1
InChIInChI=1S/C11H16ClN3OS/c1-8-6-15(3-4-16-7-8)10-5-9(12)13-11(14-10)17-2/h5,8H,3-4,6-7H2,1-2H3
InChIKeyPNAXRKXCKGEORP-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.32
Rot. Bonds2

About 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane

4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane (PubChem CID 144717519) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
PubChem CID144717519
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
SMILESCSc1nc(Cl)cc(N2CCOCC(C)C2)n1
InChIInChI=1S/C11H16ClN3OS/c1-8-6-15(3-4-16-7-8)10-5-9(12)13-11(14-10)17-2/h5,8H,3-4,6-7H2,1-2H3
InChIKeyPNAXRKXCKGEORP-UHFFFAOYSA-N
XLogP2.32
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane 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-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane?
The IUPAC name of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane (CID 144717519) is 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane?
The canonical SMILES for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane is CSc1nc(Cl)cc(N2CCOCC(C)C2)n1.
What is the InChIKey of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane?
The InChIKey is PNAXRKXCKGEORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-8-6-15(3-4-16-7-8)10-5-9(12)13-11(14-10)17-2/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane?
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane has a molecular weight of 273.79 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane is sourced from PubChem (CID 144717519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).