4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine

C12H18ClN3O — CID 66331103

IUPAC4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
SMILESCCOc1cc(N2CCCC2CCl)nc(C)n1
InChIInChI=1S/C12H18ClN3O/c1-3-17-12-7-11(14-9(2)15-12)16-6-4-5-10(16)8-13/h7,10H,3-6,8H2,1-2H3
InChIKeyPKFKDSJQTIXZAX-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine

4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine (PubChem CID 66331103) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine.

Molecular Properties

Compound Name4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
PubChem CID66331103
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
SMILESCCOc1cc(N2CCCC2CCl)nc(C)n1
InChIInChI=1S/C12H18ClN3O/c1-3-17-12-7-11(14-9(2)15-12)16-6-4-5-10(16)8-13/h7,10H,3-6,8H2,1-2H3
InChIKeyPKFKDSJQTIXZAX-UHFFFAOYSA-N
XLogP2.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine
CID 66331673
N-[[1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-2-yl]methyl]ethanamine
CID 66332722
2-[2-(chloromethyl)piperidin-1-yl]-6-ethoxypyridine
CID 55212201
4,6-bis(2-ethylpiperidin-1-yl)-2-methylpyrimidine
CID 112876455
4-chloro-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 129320611
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635563
1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-4-amine
CID 66332707
4-[2-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55184425
4-[2-(2-chloroethyl)piperidin-1-yl]-6-ethoxypyrimidine
CID 66331141
4-[2-(chloromethyl)pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64831296
[1-(6-amino-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80794639
ethyl 1-(6-methoxy-2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 66333084

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
The IUPAC name of 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine (CID 66331103) is 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine.
What is the SMILES notation for 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
The canonical SMILES for 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine is CCOc1cc(N2CCCC2CCl)nc(C)n1.
What is the InChIKey of 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
The InChIKey is PKFKDSJQTIXZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-17-12-7-11(14-9(2)15-12)16-6-4-5-10(16)8-13/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine?
4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine is sourced from PubChem (CID 66331103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).