N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine

C16H18BrClN4 — CID 87984287

IUPACN-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine
SMILESClc1ncc(Br)c(N(Cc2ccccc2)C2CCNCC2)n1
InChIInChI=1S/C16H18BrClN4/c17-14-10-20-16(18)21-15(14)22(13-6-8-19-9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13,19H,6-9,11H2
InChIKeyMMCRFGFFWZJOAD-UHFFFAOYSA-N
MW381.71 g/mol
LogP3.65
Rot. Bonds4

About N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine

N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine (PubChem CID 87984287) has the molecular formula C16H18BrClN4 and a molecular weight of 381.71 g/mol. Its IUPAC name is N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine
PubChem CID87984287
Molecular FormulaC16H18BrClN4
Molecular Weight381.71 g/mol
Exact Mass380.04
IUPAC NameN-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine
SMILESClc1ncc(Br)c(N(Cc2ccccc2)C2CCNCC2)n1
InChIInChI=1S/C16H18BrClN4/c17-14-10-20-16(18)21-15(14)22(13-6-8-19-9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13,19H,6-9,11H2
InChIKeyMMCRFGFFWZJOAD-UHFFFAOYSA-N
XLogP3.65
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.71
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine?
The IUPAC name of N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine (CID 87984287) is N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine is Clc1ncc(Br)c(N(Cc2ccccc2)C2CCNCC2)n1.
What is the InChIKey of N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine?
The InChIKey is MMCRFGFFWZJOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN4/c17-14-10-20-16(18)21-15(14)22(13-6-8-19-9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13,19H,6-9,11H2.
What are the key properties of N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine?
N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine has a molecular weight of 381.71 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-2-chloro-N-piperidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 87984287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).