propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate

C20H31N5O4S — CID 68731916

IUPACpropan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C=Cc2cnc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1
InChIInChI=1S/C20H31N5O4S/c1-16(2)29-20(26)24-8-6-17(7-9-24)4-5-18-14-21-19(22-15-18)23-10-12-25(13-11-23)30(3,27)28/h4-5,14-17H,6-13H2,1-3H3
InChIKeyOJADLLNFKPRCTK-UHFFFAOYSA-N
MW437.57 g/mol
LogP1.83
Rot. Bonds5

About propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate

propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate (PubChem CID 68731916) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
PubChem CID68731916
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Namepropan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C=Cc2cnc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1
InChIInChI=1S/C20H31N5O4S/c1-16(2)29-20(26)24-8-6-17(7-9-24)4-5-18-14-21-19(22-15-18)23-10-12-25(13-11-23)30(3,27)28/h4-5,14-17H,6-13H2,1-3H3
InChIKeyOJADLLNFKPRCTK-UHFFFAOYSA-N
XLogP1.83
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate (CID 68731916) is propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(C=Cc2cnc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
The InChIKey is OJADLLNFKPRCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-16(2)29-20(26)24-8-6-17(7-9-24)4-5-18-14-21-19(22-15-18)23-10-12-25(13-11-23)30(3,27)28/h4-5,14-17H,6-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68731916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).