5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine

C18H22BrClN4 — CID 59744262

IUPAC5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine
SMILESCc1ccc(CN2CCC(Nc3ncc(Br)c(C)n3)CC2)c(Cl)c1
InChIInChI=1S/C18H22BrClN4/c1-12-3-4-14(17(20)9-12)11-24-7-5-15(6-8-24)23-18-21-10-16(19)13(2)22-18/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,21,22,23)
InChIKeyZVSIZHQFTDKOJJ-UHFFFAOYSA-N
MW409.76 g/mol
LogP4.59
Rot. Bonds4

About 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine

5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine (PubChem CID 59744262) has the molecular formula C18H22BrClN4 and a molecular weight of 409.76 g/mol. Its IUPAC name is 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine
PubChem CID59744262
Molecular FormulaC18H22BrClN4
Molecular Weight409.76 g/mol
Exact Mass408.07
IUPAC Name5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine
SMILESCc1ccc(CN2CCC(Nc3ncc(Br)c(C)n3)CC2)c(Cl)c1
InChIInChI=1S/C18H22BrClN4/c1-12-3-4-14(17(20)9-12)11-24-7-5-15(6-8-24)23-18-21-10-16(19)13(2)22-18/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,21,22,23)
InChIKeyZVSIZHQFTDKOJJ-UHFFFAOYSA-N
XLogP4.59
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine (CID 59744262) is 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine is Cc1ccc(CN2CCC(Nc3ncc(Br)c(C)n3)CC2)c(Cl)c1.
What is the InChIKey of 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine?
The InChIKey is ZVSIZHQFTDKOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN4/c1-12-3-4-14(17(20)9-12)11-24-7-5-15(6-8-24)23-18-21-10-16(19)13(2)22-18/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,21,22,23).
What are the key properties of 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine?
5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine has a molecular weight of 409.76 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 59744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).