4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine

C12H18ClN3 — CID 63390468

IUPAC4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine
SMILESCCc1cc(N2CCC(CCl)CC2)ncn1
InChIInChI=1S/C12H18ClN3/c1-2-11-7-12(15-9-14-11)16-5-3-10(8-13)4-6-16/h7,9-10H,2-6,8H2,1H3
InChIKeyJIGVHYQFWQFZDQ-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.49
Rot. Bonds3

About 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine

4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine (PubChem CID 63390468) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine.

Molecular Properties

Compound Name4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine
PubChem CID63390468
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine
SMILESCCc1cc(N2CCC(CCl)CC2)ncn1
InChIInChI=1S/C12H18ClN3/c1-2-11-7-12(15-9-14-11)16-5-3-10(8-13)4-6-16/h7,9-10H,2-6,8H2,1H3
InChIKeyJIGVHYQFWQFZDQ-UHFFFAOYSA-N
XLogP2.49
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.49
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

N-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine
CID 62593889
N-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62591241
4-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-6-ethylpyrimidine
CID 154829545
1-(6-ethylpyrimidin-4-yl)azetidin-3-amine
CID 63759800
4-(4-bromo-3-methylpiperidin-1-yl)-6-ethylpyrimidine
CID 114682855
1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603398
4-[(1R)-1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]ethyl]morpholine
CID 97199716
1-(6-ethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 62545846
1-[4-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 91785161
4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine
CID 66334023
4-[1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]morpholine
CID 172905311
N-[(1-ethylpyrazol-4-yl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidin-4-amine
CID 71980330

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine?
The IUPAC name of 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine (CID 63390468) is 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine.
What is the SMILES notation for 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine?
The canonical SMILES for 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine is CCc1cc(N2CCC(CCl)CC2)ncn1.
What is the InChIKey of 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine?
The InChIKey is JIGVHYQFWQFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-2-11-7-12(15-9-14-11)16-5-3-10(8-13)4-6-16/h7,9-10H,2-6,8H2,1H3.
What are the key properties of 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine?
4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine has a molecular weight of 239.75 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine is sourced from PubChem (CID 63390468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).