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

Related Compounds

1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine
CID 80546846
4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine
CID 80547105
4-chloro-6-(3-methoxypiperidin-1-yl)-2-methylsulfanylpyrimidine
CID 102963287
[(3R)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 86329188
4-chloro-6-(4-ethylpiperazin-1-yl)-2-methylsulfanylpyrimidine
CID 80545554
6-(3-methylpyrrolidin-1-yl)-2-methylsulfanylpyrimidin-4-amine
CID 80798063
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
4-chloro-2-methylsulfanyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 80546991
4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 1484532
4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 70750135
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol
CID 90456839

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).