2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine

C23H30N4O — CID 71681087

IUPAC2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine
SMILESCCOc1cccc(C2(N3CCN(c4ncccn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1
InChIInChI=1S/C23H30N4O/c1-3-28-19-7-4-6-18(16-19)23(20-14-17(2)15-21(20)23)27-12-10-26(11-13-27)22-24-8-5-9-25-22/h4-9,16-17,20-21H,3,10-15H2,1-2H3/t17?,20-,21+,23?
InChIKeyVSPNPZKEIVMPBE-PKNONZTCSA-N
MW378.52 g/mol
LogP3.57
Rot. Bonds5

About 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine

2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine (PubChem CID 71681087) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine
PubChem CID71681087
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine
SMILESCCOc1cccc(C2(N3CCN(c4ncccn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1
InChIInChI=1S/C23H30N4O/c1-3-28-19-7-4-6-18(16-19)23(20-14-17(2)15-21(20)23)27-12-10-26(11-13-27)22-24-8-5-9-25-22/h4-9,16-17,20-21H,3,10-15H2,1-2H3/t17?,20-,21+,23?
InChIKeyVSPNPZKEIVMPBE-PKNONZTCSA-N
XLogP3.57
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine (CID 71681087) is 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine is CCOc1cccc(C2(N3CCN(c4ncccn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1.
What is the InChIKey of 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine?
The InChIKey is VSPNPZKEIVMPBE-PKNONZTCSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-28-19-7-4-6-18(16-19)23(20-14-17(2)15-21(20)23)27-12-10-26(11-13-27)22-24-8-5-9-25-22/h4-9,16-17,20-21H,3,10-15H2,1-2H3/t17?,20-,21+,23?.
What are the key properties of 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine?
2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine has a molecular weight of 378.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,5S)-6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 71681087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).