5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine

C12H18ClN3 — CID 83184569

IUPAC5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(C)CC2)ncc1CCl
InChIInChI=1S/C12H18ClN3/c1-9-3-5-16(6-4-9)12-14-8-11(7-13)10(2)15-12/h8-9H,3-7H2,1-2H3
InChIKeyYHRAVSMCYYWHBK-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.76
Rot. Bonds2

About 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine

5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine (PubChem CID 83184569) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
PubChem CID83184569
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
SMILESCc1nc(N2CCC(C)CC2)ncc1CCl
InChIInChI=1S/C12H18ClN3/c1-9-3-5-16(6-4-9)12-14-8-11(7-13)10(2)15-12/h8-9H,3-7H2,1-2H3
InChIKeyYHRAVSMCYYWHBK-UHFFFAOYSA-N
XLogP2.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine (CID 83184569) is 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine is Cc1nc(N2CCC(C)CC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine?
The InChIKey is YHRAVSMCYYWHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9-3-5-16(6-4-9)12-14-8-11(7-13)10(2)15-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine?
5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine has a molecular weight of 239.75 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 83184569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).