4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine

C12H18ClN3O — CID 129471026

IUPAC4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
SMILESCCOC[C@H]1CCN(c2cc(Cl)nc(C)n2)C1
InChIInChI=1S/C12H18ClN3O/c1-3-17-8-10-4-5-16(7-10)12-6-11(13)14-9(2)15-12/h6,10H,3-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNEIWLPHDNXBSRK-JTQLQIEISA-N
MW255.75 g/mol
LogP2.30
Rot. Bonds4

About 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine

4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine (PubChem CID 129471026) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
PubChem CID129471026
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
SMILESCCOC[C@H]1CCN(c2cc(Cl)nc(C)n2)C1
InChIInChI=1S/C12H18ClN3O/c1-3-17-8-10-4-5-16(7-10)12-6-11(13)14-9(2)15-12/h6,10H,3-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNEIWLPHDNXBSRK-JTQLQIEISA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-(3-ethylpyrrolidin-1-yl)-2-methylpyrimidine
CID 115689812
4-chloro-6-[(3R)-3-(ethoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 129497002
[(3R)-1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 129393742
4-[4-(ethoxymethyl)piperidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 133460751
4-chloro-6-(3-methoxypyrrolidin-1-yl)-2-methylpyrimidine
CID 108773094
4-chloro-6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-propylpyrimidine
CID 80945124
4-chloro-6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-methylpyrimidine
CID 133390644
4-[3-(ethoxymethyl)piperidin-1-yl]-2-methylpyrimidine
CID 123680686
4-[3-(bromomethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 80679971
2-[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 133442555
4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine
CID 133465338
4-chloro-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 64596616

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine (CID 129471026) is 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine is CCOC[C@H]1CCN(c2cc(Cl)nc(C)n2)C1.
What is the InChIKey of 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine?
The InChIKey is NEIWLPHDNXBSRK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-17-8-10-4-5-16(7-10)12-6-11(13)14-9(2)15-12/h6,10H,3-5,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine?
4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 129471026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).