3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one

C25H17ClN4O — CID 135399034

IUPAC3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N=C3C(=O)Nc4ccccc43)n2)cc1
InChIInChI=1S/C25H17ClN4O/c1-15-6-8-16(9-7-15)21-14-22(17-10-12-18(26)13-11-17)29-25(28-21)30-23-19-4-2-3-5-20(19)27-24(23)31/h2-14H,1H3,(H,27,28,29,30,31)
InChIKeySKONOXXPWHDJBQ-UHFFFAOYSA-N
MW424.89 g/mol
LogP5.85
Rot. Bonds3

About 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one

3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one (PubChem CID 135399034) has the molecular formula C25H17ClN4O and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one
PubChem CID135399034
Molecular FormulaC25H17ClN4O
Molecular Weight424.89 g/mol
Exact Mass424.11
IUPAC Name3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N=C3C(=O)Nc4ccccc43)n2)cc1
InChIInChI=1S/C25H17ClN4O/c1-15-6-8-16(9-7-15)21-14-22(17-10-12-18(26)13-11-17)29-25(28-21)30-23-19-4-2-3-5-20(19)27-24(23)31/h2-14H,1H3,(H,27,28,29,30,31)
InChIKeySKONOXXPWHDJBQ-UHFFFAOYSA-N
XLogP5.85
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one (CID 135399034) is 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N=C3C(=O)Nc4ccccc43)n2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one?
The InChIKey is SKONOXXPWHDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O/c1-15-6-8-16(9-7-15)21-14-22(17-10-12-18(26)13-11-17)29-25(28-21)30-23-19-4-2-3-5-20(19)27-24(23)31/h2-14H,1H3,(H,27,28,29,30,31).
What are the key properties of 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one?
3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one has a molecular weight of 424.89 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-indol-2-one is sourced from PubChem (CID 135399034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).