2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine

C16H24N4O2S — CID 42402753

IUPAC2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESC=CCS(=O)(=O)N1CC[C@H](C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H24N4O2S/c1-2-12-23(21,22)20-11-6-15(13-20)14-4-9-19(10-5-14)16-17-7-3-8-18-16/h2-3,7-8,14-15H,1,4-6,9-13H2/t15-/m0/s1
InChIKeyXKZOMXOFLSRHRZ-HNNXBMFYSA-N
MW336.46 g/mol
LogP1.53
Rot. Bonds5

About 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine

2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 42402753) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine
PubChem CID42402753
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESC=CCS(=O)(=O)N1CC[C@H](C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H24N4O2S/c1-2-12-23(21,22)20-11-6-15(13-20)14-4-9-19(10-5-14)16-17-7-3-8-18-16/h2-3,7-8,14-15H,1,4-6,9-13H2/t15-/m0/s1
InChIKeyXKZOMXOFLSRHRZ-HNNXBMFYSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine (CID 42402753) is 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine is C=CCS(=O)(=O)N1CC[C@H](C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is XKZOMXOFLSRHRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-2-12-23(21,22)20-11-6-15(13-20)14-4-9-19(10-5-14)16-17-7-3-8-18-16/h2-3,7-8,14-15H,1,4-6,9-13H2/t15-/m0/s1.
What are the key properties of 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 336.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-prop-2-enylsulfonylpyrrolidin-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 42402753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).