methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate

C22H25BrN4O4 — CID 164611238

IUPACmethyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2Br)c1=O
InChIInChI=1S/C22H25BrN4O4/c1-3-4-11-26-18(25-10-6-8-16(24)14-25)12-19(28)27(22(26)30)13-15-7-5-9-17(20(15)23)21(29)31-2/h5,7,9,12,16H,6,8,10-11,13-14,24H2,1-2H3/t16-/m1/s1
InChIKeyAGVUHOUURHWRPO-MRXNPFEDSA-N
MW489.37 g/mol
LogP1.56
Rot. Bonds5

About methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate

methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate (PubChem CID 164611238) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate
PubChem CID164611238
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Namemethyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2Br)c1=O
InChIInChI=1S/C22H25BrN4O4/c1-3-4-11-26-18(25-10-6-8-16(24)14-25)12-19(28)27(22(26)30)13-15-7-5-9-17(20(15)23)21(29)31-2/h5,7,9,12,16H,6,8,10-11,13-14,24H2,1-2H3/t16-/m1/s1
InChIKeyAGVUHOUURHWRPO-MRXNPFEDSA-N
XLogP1.56
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate with MolForge

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Related Compounds

methyl 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate
CID 155511987
methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
CID 164618992
6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
CID 72707536
2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid
CID 155540375
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione
CID 172561821
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[[2-[(methylideneamino)methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 126516969
6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 68965850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate?
The IUPAC name of methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate (CID 164611238) is methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate.
What is the SMILES notation for methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate?
The canonical SMILES for methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2Br)c1=O.
What is the InChIKey of methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate?
The InChIKey is AGVUHOUURHWRPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-3-4-11-26-18(25-10-6-8-16(24)14-25)12-19(28)27(22(26)30)13-15-7-5-9-17(20(15)23)21(29)31-2/h5,7,9,12,16H,6,8,10-11,13-14,24H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate?
methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate has a molecular weight of 489.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate is sourced from PubChem (CID 164611238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).