5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one

C26H23N3O — CID 139261329

IUPAC5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one
SMILESCc1ccc(-c2c3c(n(-c4ncccn4)c2-c2ccc(C)cc2)C(=O)C(C)C3)cc1
InChIInChI=1S/C26H23N3O/c1-16-5-9-19(10-6-16)22-21-15-18(3)25(30)24(21)29(26-27-13-4-14-28-26)23(22)20-11-7-17(2)8-12-20/h4-14,18H,15H2,1-3H3
InChIKeyIJRVQWRYQBFGLA-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.59
Rot. Bonds3

About 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one

5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one (PubChem CID 139261329) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one.

Molecular Properties

Compound Name5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one
PubChem CID139261329
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one
SMILESCc1ccc(-c2c3c(n(-c4ncccn4)c2-c2ccc(C)cc2)C(=O)C(C)C3)cc1
InChIInChI=1S/C26H23N3O/c1-16-5-9-19(10-6-16)22-21-15-18(3)25(30)24(21)29(26-27-13-4-14-28-26)23(22)20-11-7-17(2)8-12-20/h4-14,18H,15H2,1-3H3
InChIKeyIJRVQWRYQBFGLA-UHFFFAOYSA-N
XLogP5.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one?
The IUPAC name of 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one (CID 139261329) is 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one.
What is the SMILES notation for 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one?
The canonical SMILES for 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one is Cc1ccc(-c2c3c(n(-c4ncccn4)c2-c2ccc(C)cc2)C(=O)C(C)C3)cc1.
What is the InChIKey of 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one?
The InChIKey is IJRVQWRYQBFGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c1-16-5-9-19(10-6-16)22-21-15-18(3)25(30)24(21)29(26-27-13-4-14-28-26)23(22)20-11-7-17(2)8-12-20/h4-14,18H,15H2,1-3H3.
What are the key properties of 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one?
5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one has a molecular weight of 393.49 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-bis(4-methylphenyl)-1-pyrimidin-2-yl-4,5-dihydrocyclopenta[b]pyrrol-6-one is sourced from PubChem (CID 139261329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).