2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate

C12H18N3O2S- — CID 166900854

IUPAC2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate
SMILESCC(C)C1CCN(c2ncc(S(=O)[O-])cn2)CC1
InChIInChI=1S/C12H19N3O2S/c1-9(2)10-3-5-15(6-4-10)12-13-7-11(8-14-12)18(16)17/h7-10H,3-6H2,1-2H3,(H,16,17)/p-1
InChIKeyRIMSTIZSZNAWMQ-UHFFFAOYSA-M
MW268.36 g/mol
LogP1.59
Rot. Bonds3

About 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate

2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate (PubChem CID 166900854) has the molecular formula C12H18N3O2S- and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate.

Molecular Properties

Compound Name2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate
PubChem CID166900854
Molecular FormulaC12H18N3O2S-
Molecular Weight268.36 g/mol
Exact Mass268.11
IUPAC Name2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate
SMILESCC(C)C1CCN(c2ncc(S(=O)[O-])cn2)CC1
InChIInChI=1S/C12H19N3O2S/c1-9(2)10-3-5-15(6-4-10)12-13-7-11(8-14-12)18(16)17/h7-10H,3-6H2,1-2H3,(H,16,17)/p-1
InChIKeyRIMSTIZSZNAWMQ-UHFFFAOYSA-M
XLogP1.59
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 145380217
5-iodo-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 104843946
ethane;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 170578273
5-ethyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine;propane
CID 145380179
5-cyclohexyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 155741054
1-[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]cyclobutane-1,3-diamine
CID 175562316
2-[4-(1-bromoethyl)piperidin-1-yl]-5-fluoropyrimidine
CID 106838724
1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanol
CID 103826127
5-chloro-2-[4-(3-methylbutan-2-yl)piperidin-1-yl]pyrimidine
CID 155179640
2-[(3R)-3-propan-2-ylpyrrolidin-1-yl]-5-prop-1-en-2-ylpyrimidine
CID 170387123
5-bromo-4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103746059
1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-amine
CID 103278591

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate?
The IUPAC name of 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate (CID 166900854) is 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate.
What is the SMILES notation for 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate?
The canonical SMILES for 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate is CC(C)C1CCN(c2ncc(S(=O)[O-])cn2)CC1.
What is the InChIKey of 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate?
The InChIKey is RIMSTIZSZNAWMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N3O2S/c1-9(2)10-3-5-15(6-4-10)12-13-7-11(8-14-12)18(16)17/h7-10H,3-6H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate?
2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate has a molecular weight of 268.36 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpiperidin-1-yl)pyrimidine-5-sulfinate is sourced from PubChem (CID 166900854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).