5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate

C24H29Br4N7O2 — CID 160735499

IUPAC5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
SMILESBrCc1ncc(Br)cn1.CCOC(=O)C1(C)CCN(Cc2ncc(Br)cn2)CC1.Cc1ncc(Br)cn1
InChIInChI=1S/C14H20BrN3O2.C5H4Br2N2.C5H5BrN2/c1-3-20-13(19)14(2)4-6-18(7-5-14)10-12-16-8-11(15)9-17-12;6-1-5-8-2-4(7)3-9-5;1-4-7-2-5(6)3-8-4/h8-9H,3-7,10H2,1-2H3;2-3H,1H2;2-3H,1H3
InChIKeyRUWVIPNLBJNKNG-UHFFFAOYSA-N
MW767.16 g/mol
LogP6.09
Rot. Bonds5

About 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate

5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 160735499) has the molecular formula C24H29Br4N7O2 and a molecular weight of 767.16 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
PubChem CID160735499
Molecular FormulaC24H29Br4N7O2
Molecular Weight767.16 g/mol
Exact Mass762.91
IUPAC Name5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
SMILESBrCc1ncc(Br)cn1.CCOC(=O)C1(C)CCN(Cc2ncc(Br)cn2)CC1.Cc1ncc(Br)cn1
InChIInChI=1S/C14H20BrN3O2.C5H4Br2N2.C5H5BrN2/c1-3-20-13(19)14(2)4-6-18(7-5-14)10-12-16-8-11(15)9-17-12;6-1-5-8-2-4(7)3-9-5;1-4-7-2-5(6)3-8-4/h8-9H,3-7,10H2,1-2H3;2-3H,1H2;2-3H,1H3
InChIKeyRUWVIPNLBJNKNG-UHFFFAOYSA-N
XLogP6.09
TPSA106.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.16
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate (CID 160735499) is 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate is BrCc1ncc(Br)cn1.CCOC(=O)C1(C)CCN(Cc2ncc(Br)cn2)CC1.Cc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is RUWVIPNLBJNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2.C5H4Br2N2.C5H5BrN2/c1-3-20-13(19)14(2)4-6-18(7-5-14)10-12-16-8-11(15)9-17-12;6-1-5-8-2-4(7)3-9-5;1-4-7-2-5(6)3-8-4/h8-9H,3-7,10H2,1-2H3;2-3H,1H2;2-3H,1H3.
What are the key properties of 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 767.16 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 160735499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).