N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine

C21H28BrN5O — CID 171998821

IUPACN-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
SMILESCN(c1nccc(N2CCOCC2)n1)C1CCCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C21H28BrN5O/c1-25(21-23-9-8-20(24-21)27-11-13-28-14-12-27)19-3-2-10-26(16-19)15-17-4-6-18(22)7-5-17/h4-9,19H,2-3,10-16H2,1H3
InChIKeyLJYMEZAYKYJADH-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.18
Rot. Bonds5

About N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine

N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 171998821) has the molecular formula C21H28BrN5O and a molecular weight of 446.39 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID171998821
Molecular FormulaC21H28BrN5O
Molecular Weight446.39 g/mol
Exact Mass445.15
IUPAC NameN-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
SMILESCN(c1nccc(N2CCOCC2)n1)C1CCCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C21H28BrN5O/c1-25(21-23-9-8-20(24-21)27-11-13-28-14-12-27)19-3-2-10-26(16-19)15-17-4-6-18(22)7-5-17/h4-9,19H,2-3,10-16H2,1H3
InChIKeyLJYMEZAYKYJADH-UHFFFAOYSA-N
XLogP3.18
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine (CID 171998821) is N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine is CN(c1nccc(N2CCOCC2)n1)C1CCCN(Cc2ccc(Br)cc2)C1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is LJYMEZAYKYJADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O/c1-25(21-23-9-8-20(24-21)27-11-13-28-14-12-27)19-3-2-10-26(16-19)15-17-4-6-18(22)7-5-17/h4-9,19H,2-3,10-16H2,1H3.
What are the key properties of N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 446.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 171998821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).