ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate

C12H17BrN4O3 — CID 103726594

IUPACethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C12H17BrN4O3/c1-3-20-12(18)17-6-4-16(5-7-17)11-14-8-9(13)10(15-11)19-2/h8H,3-7H2,1-2H3
InChIKeyDCRLXJCBFLMGDC-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.53
Rot. Bonds3

About ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate

ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 103726594) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID103726594
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Nameethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C12H17BrN4O3/c1-3-20-12(18)17-6-4-16(5-7-17)11-14-8-9(13)10(15-11)19-2/h8H,3-7H2,1-2H3
InChIKeyDCRLXJCBFLMGDC-UHFFFAOYSA-N
XLogP1.53
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 109459580
1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171334016
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
ethyl 4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazine-1-carboxylate
CID 146042304
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043193
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109459515
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109459705
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043194
4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
CID 103745953
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol
CID 103726655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate (CID 103726594) is ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is DCRLXJCBFLMGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-3-20-12(18)17-6-4-16(5-7-17)11-14-8-9(13)10(15-11)19-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate?
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 345.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 103726594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).