ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H23N5O4S — CID 142990097

IUPACethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)=O)cc3)c2C#N)CC1
InChIInChI=1S/C20H23N5O4S/c1-3-28-20(26)25-10-8-15(9-11-25)29-19-17(12-21)18(22-13-23-19)24-14-4-6-16(7-5-14)30(2)27/h4-7,13,15H,3,8-11H2,1-2H3,(H,22,23,24)
InChIKeyAMNDHHOVNHIBDN-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.83
Rot. Bonds6

About ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 142990097) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID142990097
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Nameethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)=O)cc3)c2C#N)CC1
InChIInChI=1S/C20H23N5O4S/c1-3-28-20(26)25-10-8-15(9-11-25)29-19-17(12-21)18(22-13-23-19)24-14-4-6-16(7-5-14)30(2)27/h4-7,13,15H,3,8-11H2,1-2H3,(H,22,23,24)
InChIKeyAMNDHHOVNHIBDN-UHFFFAOYSA-N
XLogP2.83
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
4-[5-cyano-6-[(6-propyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779468
propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856881
propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254524
propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 89472894
propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 24739636
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023181
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
CID 43786390
ethyl 4-[(6-cyclobutylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 142990097) is ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)=O)cc3)c2C#N)CC1.
What is the InChIKey of ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is AMNDHHOVNHIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-3-28-20(26)25-10-8-15(9-11-25)29-19-17(12-21)18(22-13-23-19)24-14-4-6-16(7-5-14)30(2)27/h4-7,13,15H,3,8-11H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 142990097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).