[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone

C20H22Cl2N4O2 — CID 99806782

IUPAC[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCCOc1ccnc(N2CCN(C(=O)[C@@H]3C[C@@H]3c3cccc(Cl)c3Cl)CC2)n1
InChIInChI=1S/C20H22Cl2N4O2/c1-2-28-17-6-7-23-20(24-17)26-10-8-25(9-11-26)19(27)15-12-14(15)13-4-3-5-16(21)18(13)22/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m1/s1
InChIKeyBIIDITDSWPNINO-HUUCEWRRSA-N
MW421.33 g/mol
LogP3.63
Rot. Bonds5

About [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone

[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 99806782) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID99806782
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCCOc1ccnc(N2CCN(C(=O)[C@@H]3C[C@@H]3c3cccc(Cl)c3Cl)CC2)n1
InChIInChI=1S/C20H22Cl2N4O2/c1-2-28-17-6-7-23-20(24-17)26-10-8-25(9-11-26)19(27)15-12-14(15)13-4-3-5-16(21)18(13)22/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m1/s1
InChIKeyBIIDITDSWPNINO-HUUCEWRRSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chlorophenyl)cyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51291684
1-[4-[(1S,2R)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 95620484
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 95145272
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905423
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 47340436
N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 97315628
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590798
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 56821659
4-chloro-2-pyrrolidin-1-ylpyrimidine;4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 161200423
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51291775

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone (CID 99806782) is [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone is CCOc1ccnc(N2CCN(C(=O)[C@@H]3C[C@@H]3c3cccc(Cl)c3Cl)CC2)n1.
What is the InChIKey of [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is BIIDITDSWPNINO-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c1-2-28-17-6-7-23-20(24-17)26-10-8-25(9-11-26)19(27)15-12-14(15)13-4-3-5-16(21)18(13)22/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone?
[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 421.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 99806782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).