5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine

C12H18ClN3O — CID 83184845

IUPAC5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCOCC1CCN(c2ncc(CCl)c(C)n2)C1
InChIInChI=1S/C12H18ClN3O/c1-9-11(5-13)6-14-12(15-9)16-4-3-10(7-16)8-17-2/h6,10H,3-5,7-8H2,1-2H3
InChIKeyUGTDUNFTBRXFHA-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.00
Rot. Bonds4

About 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine

5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine (PubChem CID 83184845) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine
PubChem CID83184845
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCOCC1CCN(c2ncc(CCl)c(C)n2)C1
InChIInChI=1S/C12H18ClN3O/c1-9-11(5-13)6-14-12(15-9)16-4-3-10(7-16)8-17-2/h6,10H,3-5,7-8H2,1-2H3
InChIKeyUGTDUNFTBRXFHA-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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

N-[[2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83189314
5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 83184569
4-[1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]pyrrolidin-3-yl]morpholine
CID 83184055
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-N,N-dimethylpiperidin-3-amine
CID 83184413
5-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-methylpyrimidine
CID 83183802
1-[5-(methoxymethyl)-4-methylpyrimidin-2-yl]piperidin-4-amine
CID 103278668
4-[5-(chloromethyl)-4-methylpyrimidin-2-yl]morpholine
CID 83184651
4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline
CID 106769214
5-(chloromethyl)-2-(3,3-dimethylazetidin-1-yl)-4-methylpyrimidine
CID 130920630
3-(chloromethyl)-2-[4-(methoxymethyl)piperidin-1-yl]pyridine
CID 63971575
N-[[4-methyl-2-(3-methylpyrrolidin-1-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 83185436
2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-amine
CID 106585802

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The IUPAC name of 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine (CID 83184845) is 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine is COCC1CCN(c2ncc(CCl)c(C)n2)C1.
What is the InChIKey of 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The InChIKey is UGTDUNFTBRXFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-11(5-13)6-14-12(15-9)16-4-3-10(7-16)8-17-2/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 83184845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).