1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C25H29N5O3 — CID 110566042

IUPAC1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(c3ncccn3)CC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C25H29N5O3/c1-33-20-11-6-5-10-19(20)21-22(24(32)30(23(21)31)18-8-3-2-4-9-18)28-14-16-29(17-15-28)25-26-12-7-13-27-25/h5-7,10-13,18H,2-4,8-9,14-17H2,1H3
InChIKeyGNEXJZOSCSDKKU-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.72
Rot. Bonds5

About 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110566042) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110566042
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(c3ncccn3)CC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C25H29N5O3/c1-33-20-11-6-5-10-19(20)21-22(24(32)30(23(21)31)18-8-3-2-4-9-18)28-14-16-29(17-15-28)25-26-12-7-13-27-25/h5-7,10-13,18H,2-4,8-9,14-17H2,1H3
InChIKeyGNEXJZOSCSDKKU-UHFFFAOYSA-N
XLogP2.72
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566084
1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553213
1-cyclohexyl-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559607
1-cyclohexyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110566056
1-cyclooctyl-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564327
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566081
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565731
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566864
3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110567665
3-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565691

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110566042) is 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCN(c3ncccn3)CC2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is GNEXJZOSCSDKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-33-20-11-6-5-10-19(20)21-22(24(32)30(23(21)31)18-8-3-2-4-9-18)28-14-16-29(17-15-28)25-26-12-7-13-27-25/h5-7,10-13,18H,2-4,8-9,14-17H2,1H3.
What are the key properties of 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 447.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110566042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).