2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone

C26H33ClN5O+ — CID 123678345

IUPAC2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone
SMILESCCN1CCCC1C(C(=O)N1CC=[N+](c2ncnc3c2C(C)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN5O/c1-3-30-12-4-5-22(30)24(19-7-9-20(27)10-8-19)26(33)32-15-13-31(14-16-32)25-23-18(2)6-11-21(23)28-17-29-25/h7-10,13,17-18,22,24H,3-6,11-12,14-16H2,1-2H3/q+1
InChIKeyIQDHMQNEZGKNPA-UHFFFAOYSA-N
MW467.04 g/mol
LogP4.00
Rot. Bonds5

About 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone

2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone (PubChem CID 123678345) has the molecular formula C26H33ClN5O+ and a molecular weight of 467.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone
PubChem CID123678345
Molecular FormulaC26H33ClN5O+
Molecular Weight467.04 g/mol
Exact Mass466.24
IUPAC Name2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone
SMILESCCN1CCCC1C(C(=O)N1CC=[N+](c2ncnc3c2C(C)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN5O/c1-3-30-12-4-5-22(30)24(19-7-9-20(27)10-8-19)26(33)32-15-13-31(14-16-32)25-23-18(2)6-11-21(23)28-17-29-25/h7-10,13,17-18,22,24H,3-6,11-12,14-16H2,1-2H3/q+1
InChIKeyIQDHMQNEZGKNPA-UHFFFAOYSA-N
XLogP4.00
TPSA52.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone (CID 123678345) is 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone is CCN1CCCC1C(C(=O)N1CC=[N+](c2ncnc3c2C(C)CC3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone?
The InChIKey is IQDHMQNEZGKNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN5O/c1-3-30-12-4-5-22(30)24(19-7-9-20(27)10-8-19)26(33)32-15-13-31(14-16-32)25-23-18(2)6-11-21(23)28-17-29-25/h7-10,13,17-18,22,24H,3-6,11-12,14-16H2,1-2H3/q+1.
What are the key properties of 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone?
2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone has a molecular weight of 467.04 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(1-ethylpyrrolidin-2-yl)-1-[1-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethanone is sourced from PubChem (CID 123678345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).