2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine

C12H18ClN3O — CID 112635557

IUPAC2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCC(CCl)C2)n1
InChIInChI=1S/C12H18ClN3O/c1-3-17-11-6-9(2)14-12(15-11)16-5-4-10(7-13)8-16/h6,10H,3-5,7-8H2,1-2H3
InChIKeyAWRRZXRKJUEGME-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.25
Rot. Bonds4

About 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine

2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine (PubChem CID 112635557) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine.

Molecular Properties

Compound Name2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
PubChem CID112635557
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCC(CCl)C2)n1
InChIInChI=1S/C12H18ClN3O/c1-3-17-11-6-9(2)14-12(15-11)16-5-4-10(7-13)8-16/h6,10H,3-5,7-8H2,1-2H3
InChIKeyAWRRZXRKJUEGME-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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

1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]-N-methylmethanamine
CID 112634859
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-3-amine
CID 112634785
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 112634894
N-(cyclopropylmethyl)-1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-amine
CID 115973572
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
CID 63390343
[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-4-yl]methanamine
CID 112634703
1-(4-ethoxy-6-methylpyrimidin-2-yl)-5-methylpiperidin-3-amine
CID 112635064
N-methyl-1-[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-4-yl]methanamine
CID 115973409
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]methanol
CID 62373112
1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)morpholin-2-yl]-N-methylmethanamine
CID 112635080
4,6-dimethyl-2-[3-(propoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 131938332

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The IUPAC name of 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine (CID 112635557) is 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine.
What is the SMILES notation for 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The canonical SMILES for 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine is CCOc1cc(C)nc(N2CCC(CCl)C2)n1.
What is the InChIKey of 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The InChIKey is AWRRZXRKJUEGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-17-11-6-9(2)14-12(15-11)16-5-4-10(7-13)8-16/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine is sourced from PubChem (CID 112635557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).