[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone

C17H17BrCl2N4O — CID 67090007

IUPAC[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCCC1CNc1ncc(Br)cn1
InChIInChI=1S/C17H17BrCl2N4O/c18-11-8-21-17(22-9-11)23-10-12-4-1-2-7-24(12)16(25)13-5-3-6-14(19)15(13)20/h3,5-6,8-9,12H,1-2,4,7,10H2,(H,21,22,23)
InChIKeyAGQJLLCECYUJEC-UHFFFAOYSA-N
MW444.16 g/mol
LogP4.65
Rot. Bonds4

About [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone

[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone (PubChem CID 67090007) has the molecular formula C17H17BrCl2N4O and a molecular weight of 444.16 g/mol. Its IUPAC name is [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
PubChem CID67090007
Molecular FormulaC17H17BrCl2N4O
Molecular Weight444.16 g/mol
Exact Mass442.00
IUPAC Name[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCCC1CNc1ncc(Br)cn1
InChIInChI=1S/C17H17BrCl2N4O/c18-11-8-21-17(22-9-11)23-10-12-4-1-2-7-24(12)16(25)13-5-3-6-14(19)15(13)20/h3,5-6,8-9,12H,1-2,4,7,10H2,(H,21,22,23)
InChIKeyAGQJLLCECYUJEC-UHFFFAOYSA-N
XLogP4.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.16
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone with MolForge

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Related Compounds

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 67090463
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
CID 67090887
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
(2S)-2-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid
CID 67090908
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
(5-bromo-2-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249413
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896
(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650488
(3-chloro-4-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 66483205

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone?
The IUPAC name of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone (CID 67090007) is [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone.
What is the SMILES notation for [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone?
The canonical SMILES for [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone is O=C(c1cccc(Cl)c1Cl)N1CCCCC1CNc1ncc(Br)cn1.
What is the InChIKey of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone?
The InChIKey is AGQJLLCECYUJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2N4O/c18-11-8-21-17(22-9-11)23-10-12-4-1-2-7-24(12)16(25)13-5-3-6-14(19)15(13)20/h3,5-6,8-9,12H,1-2,4,7,10H2,(H,21,22,23).
What are the key properties of [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone?
[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone has a molecular weight of 444.16 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone is sourced from PubChem (CID 67090007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).