5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine

C13H20ClN3 — CID 83183802

IUPAC5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine
SMILESCc1nc(N2CCC(C)(C)CC2)ncc1CCl
InChIInChI=1S/C13H20ClN3/c1-10-11(8-14)9-15-12(16-10)17-6-4-13(2,3)5-7-17/h9H,4-8H2,1-3H3
InChIKeyDDEDLCKIRLFFMT-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.15
Rot. Bonds2

About 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine

5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine (PubChem CID 83183802) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine
PubChem CID83183802
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine
SMILESCc1nc(N2CCC(C)(C)CC2)ncc1CCl
InChIInChI=1S/C13H20ClN3/c1-10-11(8-14)9-15-12(16-10)17-6-4-13(2,3)5-7-17/h9H,4-8H2,1-3H3
InChIKeyDDEDLCKIRLFFMT-UHFFFAOYSA-N
XLogP3.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2-(3,3-dimethylazetidin-1-yl)-4-methylpyrimidine
CID 130920630
5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 83184569
4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]morpholine
CID 83184651
1-[2-(3,3-dimethylpyrrolidin-1-yl)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83189014
[2-(4-ethyl-4-methylpiperidin-1-yl)-4-methylpyrimidin-5-yl]methanol
CID 83184547
5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine
CID 83184845
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-N,N-dimethylpiperidin-3-amine
CID 83184413
N-[[2-(3,3-dimethylpyrrolidin-1-yl)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
CID 83189092
4-[1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]pyrrolidin-3-yl]morpholine
CID 83184055
5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine
CID 55155359
5-(chloromethyl)-2-(2,4-dimethylpiperidin-1-yl)-4-methylpyrimidine
CID 83184496
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 83184745

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine (CID 83183802) is 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine is Cc1nc(N2CCC(C)(C)CC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine?
The InChIKey is DDEDLCKIRLFFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10-11(8-14)9-15-12(16-10)17-6-4-13(2,3)5-7-17/h9H,4-8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine?
5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine has a molecular weight of 253.78 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine is sourced from PubChem (CID 83183802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).