ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate

C16H24N2O4S — CID 68931038

IUPACethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S(C)=O)nc1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H24N2O4S/c1-5-21-15(19)13-9-17-16(23(4)20)18-14(13)22-12-7-10(2)6-11(3)8-12/h9-12H,5-8H2,1-4H3
InChIKeyOWIXTXYGBMMZCO-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate

ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate (PubChem CID 68931038) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate
PubChem CID68931038
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nameethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S(C)=O)nc1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H24N2O4S/c1-5-21-15(19)13-9-17-16(23(4)20)18-14(13)22-12-7-10(2)6-11(3)8-12/h9-12H,5-8H2,1-4H3
InChIKeyOWIXTXYGBMMZCO-UHFFFAOYSA-N
XLogP2.59
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2-methoxyphenyl)methoxy]-2-methylsulfinylpyrimidine-5-carboxylate
CID 143501790
4-(3,5-dimethylcyclohexyl)oxy-5-methylpyrimidin-2-amine
CID 80878483
ethyl 2-(azetidin-3-yloxy)pyridine-3-carboxylate
CID 63105364
ethyl 5-(3-methylcyclobutyl)-1H-pyrazole-4-carboxylate
CID 119055009
ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631256
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 159079407
ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 27792189
4-(2,6-dimethyloxan-4-yl)oxy-2-methylpyrimidine-5-carboxylic acid
CID 114213938
6-(3,5-dimethylcyclohexyl)oxy-5-methylpyridin-3-amine
CID 64730372
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 118313623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate (CID 68931038) is ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S(C)=O)nc1OC1CC(C)CC(C)C1.
What is the InChIKey of ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate?
The InChIKey is OWIXTXYGBMMZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-5-21-15(19)13-9-17-16(23(4)20)18-14(13)22-12-7-10(2)6-11(3)8-12/h9-12H,5-8H2,1-4H3.
What are the key properties of ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate?
ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylcyclohexyl)oxy-2-methylsulfinylpyrimidine-5-carboxylate is sourced from PubChem (CID 68931038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).