[2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate

C27H29BrN4O3 — CID 123829272

IUPAC[2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(Cc4ccccc4)cc3Br)CC2)nc1C(N)=O
InChIInChI=1S/C27H29BrN4O3/c1-17-26(35-18(2)33)25(27(29)34)31-24(30-17)16-20-10-12-32(13-11-20)23-9-8-21(15-22(23)28)14-19-6-4-3-5-7-19/h3-9,15,20H,10-14,16H2,1-2H3,(H2,29,34)
InChIKeyAXPZDKQLXPVAGY-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.62
Rot. Bonds7

About [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate

[2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate (PubChem CID 123829272) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate
PubChem CID123829272
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC Name[2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(Cc4ccccc4)cc3Br)CC2)nc1C(N)=O
InChIInChI=1S/C27H29BrN4O3/c1-17-26(35-18(2)33)25(27(29)34)31-24(30-17)16-20-10-12-32(13-11-20)23-9-8-21(15-22(23)28)14-19-6-4-3-5-7-19/h3-9,15,20H,10-14,16H2,1-2H3,(H2,29,34)
InChIKeyAXPZDKQLXPVAGY-UHFFFAOYSA-N
XLogP4.62
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate with MolForge

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Related Compounds

[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123740902
[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate
CID 123173461
[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123175393
[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123738216
2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67155781
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
5-hydroxy-2-[[1-[4-[(3-hydroxy-1,2-dihydropyridin-5-yl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carboxamide
CID 70965908
tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
CID 58257724
2-[[5-hydroxy-2-[[1-[4-[(5-hydroxy-3-pyridinyl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257529
ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
CID 58257592
4-(4-benzylpiperidin-1-yl)-3-bromopyridine
CID 104778025
ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate?
The IUPAC name of [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate (CID 123829272) is [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate.
What is the SMILES notation for [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate?
The canonical SMILES for [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate is CC(=O)Oc1c(C)nc(CC2CCN(c3ccc(Cc4ccccc4)cc3Br)CC2)nc1C(N)=O.
What is the InChIKey of [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate?
The InChIKey is AXPZDKQLXPVAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-17-26(35-18(2)33)25(27(29)34)31-24(30-17)16-20-10-12-32(13-11-20)23-9-8-21(15-22(23)28)14-19-6-4-3-5-7-19/h3-9,15,20H,10-14,16H2,1-2H3,(H2,29,34).
What are the key properties of [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate?
[2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate has a molecular weight of 537.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate is sourced from PubChem (CID 123829272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).