2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine

C13H20BrN3O — CID 106838651

IUPAC2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine
SMILESCOc1cc(C)nc(N2CCC(C(C)Br)CC2)n1
InChIInChI=1S/C13H20BrN3O/c1-9-8-12(18-3)16-13(15-9)17-6-4-11(5-7-17)10(2)14/h8,10-11H,4-7H2,1-3H3
InChIKeyJNGWMJIRFOWEKP-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.79
Rot. Bonds3

About 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine

2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine (PubChem CID 106838651) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine
PubChem CID106838651
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine
SMILESCOc1cc(C)nc(N2CCC(C(C)Br)CC2)n1
InChIInChI=1S/C13H20BrN3O/c1-9-8-12(18-3)16-13(15-9)17-6-4-11(5-7-17)10(2)14/h8,10-11H,4-7H2,1-3H3
InChIKeyJNGWMJIRFOWEKP-UHFFFAOYSA-N
XLogP2.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.79
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-methoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]-N-methylmethanamine
CID 112634860
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 112634894
4-[1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]phenol
CID 99808936
1-[1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627918
2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine
CID 106838422
4,6-dimethoxy-2-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine
CID 97436267
methyl 1-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)piperidine-4-carboxylate
CID 115973681
2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine
CID 106838630
4-methoxy-6-methyl-2-[(3R)-3-methylpiperazin-1-yl]pyrimidine
CID 104976163
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
2-(3-bromopyrrolidin-1-yl)-4,6-dimethoxypyrimidine
CID 115355746
N-(2-methoxyethyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 43817666

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine?
The IUPAC name of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine (CID 106838651) is 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine.
What is the SMILES notation for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine?
The canonical SMILES for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine is COc1cc(C)nc(N2CCC(C(C)Br)CC2)n1.
What is the InChIKey of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine?
The InChIKey is JNGWMJIRFOWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9-8-12(18-3)16-13(15-9)17-6-4-11(5-7-17)10(2)14/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine?
2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine has a molecular weight of 314.23 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine is sourced from PubChem (CID 106838651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).