4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine

C17H25N5O4S — CID 122261730

IUPAC4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCCC(Oc3ccnc(OC)n3)C2)c1C
InChIInChI=1S/C17H25N5O4S/c1-5-22-13(3)16(12(2)20-22)27(23,24)21-10-6-7-14(11-21)26-15-8-9-18-17(19-15)25-4/h8-9,14H,5-7,10-11H2,1-4H3
InChIKeyDTGUVJHNFYDKET-UHFFFAOYSA-N
MW395.49 g/mol
LogP1.55
Rot. Bonds6

About 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine

4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine (PubChem CID 122261730) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine.

Molecular Properties

Compound Name4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
PubChem CID122261730
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCCC(Oc3ccnc(OC)n3)C2)c1C
InChIInChI=1S/C17H25N5O4S/c1-5-22-13(3)16(12(2)20-22)27(23,24)21-10-6-7-14(11-21)26-15-8-9-18-17(19-15)25-4/h8-9,14H,5-7,10-11H2,1-4H3
InChIKeyDTGUVJHNFYDKET-UHFFFAOYSA-N
XLogP1.55
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
CID 122261674
4-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
CID 122261682
2-methoxy-4-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122261630
4-[1-(benzenesulfonyl)piperidin-3-yl]oxy-2-methoxypyrimidine
CID 122261625
4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
CID 122261639
1-[4-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]ethanone
CID 122261669
3-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100756332
2-methoxy-4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 121161640
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 72548861
2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
CID 122261251
1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 122261229
2-methyl-4-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]oxypyrimidine
CID 122261146

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine?
The IUPAC name of 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine (CID 122261730) is 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine.
What is the SMILES notation for 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine?
The canonical SMILES for 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine is CCn1nc(C)c(S(=O)(=O)N2CCCC(Oc3ccnc(OC)n3)C2)c1C.
What is the InChIKey of 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine?
The InChIKey is DTGUVJHNFYDKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-5-22-13(3)16(12(2)20-22)27(23,24)21-10-6-7-14(11-21)26-15-8-9-18-17(19-15)25-4/h8-9,14H,5-7,10-11H2,1-4H3.
What are the key properties of 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine?
4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine has a molecular weight of 395.49 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine is sourced from PubChem (CID 122261730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).