(5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate

C10H14ClN3O3S — CID 150513868

IUPAC(5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate
SMILESO=S(=O)(CC1CCNCC1)Oc1ncc(Cl)cn1
InChIInChI=1S/C10H14ClN3O3S/c11-9-5-13-10(14-6-9)17-18(15,16)7-8-1-3-12-4-2-8/h5-6,8,12H,1-4,7H2
InChIKeyIAKLGKCXAJXYFV-UHFFFAOYSA-N
MW291.76 g/mol
LogP0.84
Rot. Bonds4

About (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate

(5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate (PubChem CID 150513868) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate.

Molecular Properties

Compound Name(5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate
PubChem CID150513868
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Name(5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate
SMILESO=S(=O)(CC1CCNCC1)Oc1ncc(Cl)cn1
InChIInChI=1S/C10H14ClN3O3S/c11-9-5-13-10(14-6-9)17-18(15,16)7-8-1-3-12-4-2-8/h5-6,8,12H,1-4,7H2
InChIKeyIAKLGKCXAJXYFV-UHFFFAOYSA-N
XLogP0.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate?
The IUPAC name of (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate (CID 150513868) is (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate.
What is the SMILES notation for (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate?
The canonical SMILES for (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate is O=S(=O)(CC1CCNCC1)Oc1ncc(Cl)cn1.
What is the InChIKey of (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate?
The InChIKey is IAKLGKCXAJXYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c11-9-5-13-10(14-6-9)17-18(15,16)7-8-1-3-12-4-2-8/h5-6,8,12H,1-4,7H2.
What are the key properties of (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate?
(5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate has a molecular weight of 291.76 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloropyrimidin-2-yl) piperidin-4-ylmethanesulfonate is sourced from PubChem (CID 150513868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).