methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate

C13H18N2O2S — CID 114214963

IUPACmethyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1SC1CCCCC1
InChIInChI=1S/C13H18N2O2S/c1-9-14-8-11(13(16)17-2)12(15-9)18-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3
InChIKeyCSLZGLHHGBDKJR-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.00
Rot. Bonds3

About methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate

methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate (PubChem CID 114214963) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate
PubChem CID114214963
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1SC1CCCCC1
InChIInChI=1S/C13H18N2O2S/c1-9-14-8-11(13(16)17-2)12(15-9)18-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3
InChIKeyCSLZGLHHGBDKJR-UHFFFAOYSA-N
XLogP3.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[cyclopentyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214096
methyl 4-(2-cyclopentylethylamino)-2-methylpyrimidine-5-carboxylate
CID 114214129
methyl 4-(4-aminopiperidin-1-yl)-2-methylpyrimidine-5-carboxylate
CID 114214138
methyl 5-amino-6-cyclopentylsulfanylpyridine-2-carboxylate
CID 114409662
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
methyl 2-methyl-4-(3-methylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 114213969
methyl 4-[(2-hydroxycyclopentyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214491
N-cyclooctyl-2,4-dimethylpyrimidine-5-carboxamide
CID 66877554
methyl 4-(3-cyclopropylpropylamino)-2-methylpyrimidine-5-carboxylate
CID 114214671
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate
CID 102972476
methyl 2-(cyclopropanecarbonyl)-4-methylpyrimidine-5-carboxylate
CID 178165312

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate (CID 114214963) is methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate is COC(=O)c1cnc(C)nc1SC1CCCCC1.
What is the InChIKey of methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate?
The InChIKey is CSLZGLHHGBDKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-14-8-11(13(16)17-2)12(15-9)18-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3.
What are the key properties of methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate?
methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexylsulfanyl-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).