(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide

C24H32BrClN6O — CID 162370233

IUPAC(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(Br)c(Cl)n2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32BrClN6O/c1-18-16-31(23-28-15-21(25)22(26)29-23)13-14-32(18)24(33)27-10-7-19-8-11-30(12-9-19)17-20-5-3-2-4-6-20/h2-6,15,18-19H,7-14,16-17H2,1H3,(H,27,33)/t18-/m1/s1
InChIKeyYUXWVSWTWAFPNH-GOSISDBHSA-N
MW535.92 g/mol
LogP4.41
Rot. Bonds6

About (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 162370233) has the molecular formula C24H32BrClN6O and a molecular weight of 535.92 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
PubChem CID162370233
Molecular FormulaC24H32BrClN6O
Molecular Weight535.92 g/mol
Exact Mass534.15
IUPAC Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(Br)c(Cl)n2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32BrClN6O/c1-18-16-31(23-28-15-21(25)22(26)29-23)13-14-32(18)24(33)27-10-7-19-8-11-30(12-9-19)17-20-5-3-2-4-6-20/h2-6,15,18-19H,7-14,16-17H2,1H3,(H,27,33)/t18-/m1/s1
InChIKeyYUXWVSWTWAFPNH-GOSISDBHSA-N
XLogP4.41
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.92
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-(2,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105353
(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 163204331
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 140942758
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-methoxypyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942757
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 129105247
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942729
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 140942728
(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105403
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
CID 129105456

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide (CID 162370233) is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(Br)c(Cl)n2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
The InChIKey is YUXWVSWTWAFPNH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32BrClN6O/c1-18-16-31(23-28-15-21(25)22(26)29-23)13-14-32(18)24(33)27-10-7-19-8-11-30(12-9-19)17-20-5-3-2-4-6-20/h2-6,15,18-19H,7-14,16-17H2,1H3,(H,27,33)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide has a molecular weight of 535.92 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162370233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).