1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone

C30H40Cl4N12O3 — CID 159427161

IUPAC1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCN(c2ccnc(Cl)n2)CC1.CC(=O)N1CCN(c2nccc(Cl)n2)CC1.CC(=O)N1CCNCC1.Clc1ccnc(Cl)n1
InChIInChI=1S/2C10H13ClN4O.C6H12N2O.C4H2Cl2N2/c1-8(16)14-4-6-15(7-5-14)9-2-3-12-10(11)13-9;1-8(16)14-4-6-15(7-5-14)10-12-3-2-9(11)13-10;1-6(9)8-4-2-7-3-5-8;5-3-1-2-7-4(6)8-3/h2*2-3H,4-7H2,1H3;7H,2-5H2,1H3;1-2H
InChIKeyLQMXTMUWRZNXLM-UHFFFAOYSA-N
MW758.54 g/mol
LogP2.82
Rot. Bonds2

About 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone

1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone (PubChem CID 159427161) has the molecular formula C30H40Cl4N12O3 and a molecular weight of 758.54 g/mol. Its IUPAC name is 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone.

Molecular Properties

Compound Name1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone
PubChem CID159427161
Molecular FormulaC30H40Cl4N12O3
Molecular Weight758.54 g/mol
Exact Mass756.21
IUPAC Name1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCN(c2ccnc(Cl)n2)CC1.CC(=O)N1CCN(c2nccc(Cl)n2)CC1.CC(=O)N1CCNCC1.Clc1ccnc(Cl)n1
InChIInChI=1S/2C10H13ClN4O.C6H12N2O.C4H2Cl2N2/c1-8(16)14-4-6-15(7-5-14)9-2-3-12-10(11)13-9;1-8(16)14-4-6-15(7-5-14)10-12-3-2-9(11)13-10;1-6(9)8-4-2-7-3-5-8;5-3-1-2-7-4(6)8-3/h2*2-3H,4-7H2,1H3;7H,2-5H2,1H3;1-2H
InChIKeyLQMXTMUWRZNXLM-UHFFFAOYSA-N
XLogP2.82
TPSA156.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone with MolForge

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Related Compounds

2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
1-[4-(4-ethylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 138460359
1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 139532120
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 97166480
1-[4-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888860
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine
CID 86329375
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025
2-chloro-4-(4-chloropiperidin-1-yl)pyrimidine
CID 142745770
(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343810
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone?
The IUPAC name of 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone (CID 159427161) is 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone.
What is the SMILES notation for 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone?
The canonical SMILES for 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone is CC(=O)N1CCN(c2ccnc(Cl)n2)CC1.CC(=O)N1CCN(c2nccc(Cl)n2)CC1.CC(=O)N1CCNCC1.Clc1ccnc(Cl)n1.
What is the InChIKey of 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone?
The InChIKey is LQMXTMUWRZNXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13ClN4O.C6H12N2O.C4H2Cl2N2/c1-8(16)14-4-6-15(7-5-14)9-2-3-12-10(11)13-9;1-8(16)14-4-6-15(7-5-14)10-12-3-2-9(11)13-10;1-6(9)8-4-2-7-3-5-8;5-3-1-2-7-4(6)8-3/h2*2-3H,4-7H2,1H3;7H,2-5H2,1H3;1-2H.
What are the key properties of 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone?
1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone has a molecular weight of 758.54 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone is sourced from PubChem (CID 159427161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).