2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine

C12H19BrN4O — CID 112639380

IUPAC2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
SMILESCCOc1ccnc(N2CCN(CCBr)CC2)n1
InChIInChI=1S/C12H19BrN4O/c1-2-18-11-3-5-14-12(15-11)17-9-7-16(6-4-13)8-10-17/h3,5H,2,4,6-10H2,1H3
InChIKeyHXDZJWVDBHTZMI-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.39
Rot. Bonds5

About 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine

2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine (PubChem CID 112639380) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine.

Molecular Properties

Compound Name2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
PubChem CID112639380
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
SMILESCCOc1ccnc(N2CCN(CCBr)CC2)n1
InChIInChI=1S/C12H19BrN4O/c1-2-18-11-3-5-14-12(15-11)17-9-7-16(6-4-13)8-10-17/h3,5H,2,4,6-10H2,1H3
InChIKeyHXDZJWVDBHTZMI-UHFFFAOYSA-N
XLogP1.39
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 115974288
4-chloro-2-pyrrolidin-1-ylpyrimidine;4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 161200423
4-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 154829857
2-[[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methyl]-5-(2-fluorophenyl)-1,3-oxazole
CID 126791585
N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
4-methoxy-2-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyrimidine
CID 47528578
4-methoxy-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]pyrimidine
CID 171130101
4-ethoxy-2-(3-piperazin-1-ylazetidin-1-yl)pyrimidine
CID 112638748
3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122029405
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905423
3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017762

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine?
The IUPAC name of 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine (CID 112639380) is 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine.
What is the SMILES notation for 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine?
The canonical SMILES for 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine is CCOc1ccnc(N2CCN(CCBr)CC2)n1.
What is the InChIKey of 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine?
The InChIKey is HXDZJWVDBHTZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-2-18-11-3-5-14-12(15-11)17-9-7-16(6-4-13)8-10-17/h3,5H,2,4,6-10H2,1H3.
What are the key properties of 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine?
2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine has a molecular weight of 315.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine is sourced from PubChem (CID 112639380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).