methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate

C13H18ClN3O2S — CID 177203186

IUPACmethyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Cl)nc(SC)nc1N1CCCCCC1
InChIInChI=1S/C13H18ClN3O2S/c1-19-12(18)9-10(14)15-13(20-2)16-11(9)17-7-5-3-4-6-8-17/h3-8H2,1-2H3
InChIKeyJLAGFUDPOXWESN-UHFFFAOYSA-N
MW315.83 g/mol
LogP3.02
Rot. Bonds3

About methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate

methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 177203186) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID177203186
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Namemethyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Cl)nc(SC)nc1N1CCCCCC1
InChIInChI=1S/C13H18ClN3O2S/c1-19-12(18)9-10(14)15-13(20-2)16-11(9)17-7-5-3-4-6-8-17/h3-8H2,1-2H3
InChIKeyJLAGFUDPOXWESN-UHFFFAOYSA-N
XLogP3.02
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate (CID 177203186) is methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate is COC(=O)c1c(Cl)nc(SC)nc1N1CCCCCC1.
What is the InChIKey of methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is JLAGFUDPOXWESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-19-12(18)9-10(14)15-13(20-2)16-11(9)17-7-5-3-4-6-8-17/h3-8H2,1-2H3.
What are the key properties of methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 315.83 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 177203186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).