2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine

C14H22BrN3O — CID 106838630

IUPAC2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine
SMILESCC(C)Oc1ccnc(N2CCC(C(C)Br)CC2)n1
InChIInChI=1S/C14H22BrN3O/c1-10(2)19-13-4-7-16-14(17-13)18-8-5-12(6-9-18)11(3)15/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeySYHJRMWDQLYIEM-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine

2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine (PubChem CID 106838630) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine
PubChem CID106838630
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine
SMILESCC(C)Oc1ccnc(N2CCC(C(C)Br)CC2)n1
InChIInChI=1S/C14H22BrN3O/c1-10(2)19-13-4-7-16-14(17-13)18-8-5-12(6-9-18)11(3)15/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeySYHJRMWDQLYIEM-UHFFFAOYSA-N
XLogP3.26
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.26
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-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 166900843
N-methyl-2-[1-(4-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 115975402
1-(4-propan-2-yloxypyrimidin-2-yl)piperidin-3-amine
CID 112638532
2-[4-(azetidin-3-yl)piperazin-1-yl]-4-propan-2-yloxypyrimidine
CID 115975429
1-[1-(4-propan-2-yloxypyrimidin-2-yl)piperidin-3-yl]ethanamine
CID 112638675
2-[1-(4-propan-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 112636156
3-ethyl-1-(4-propan-2-yloxypyrimidin-2-yl)azetidin-3-amine
CID 112639508
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-6-propan-2-yloxypyrazine
CID 167897148
2-[4-(1-bromoethyl)piperidin-1-yl]-4-methoxy-6-methylpyrimidine
CID 106838651
2-[2-(chloromethyl)pyrrolidin-1-yl]-4-propan-2-yloxypyrimidine
CID 112639218
4-ethyl-1-(4-propan-2-yloxypyrimidin-2-yl)piperidine-2-carboxylic acid
CID 114427636
2-[4-(1-bromoethyl)piperidin-1-yl]-5-fluoropyrimidine
CID 106838724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine?
The IUPAC name of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine (CID 106838630) is 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine.
What is the SMILES notation for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine?
The canonical SMILES for 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine is CC(C)Oc1ccnc(N2CCC(C(C)Br)CC2)n1.
What is the InChIKey of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine?
The InChIKey is SYHJRMWDQLYIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10(2)19-13-4-7-16-14(17-13)18-8-5-12(6-9-18)11(3)15/h4,7,10-12H,5-6,8-9H2,1-3H3.
What are the key properties of 2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine?
2-[4-(1-bromoethyl)piperidin-1-yl]-4-propan-2-yloxypyrimidine has a molecular weight of 328.25 g/mol, XLogP of 3.26, 4 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-propan-2-yloxypyrimidine is sourced from PubChem (CID 106838630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).