2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide

C21H17ClN4O2 — CID 10453162

IUPAC2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cncnc1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C21H17ClN4O2/c22-18-5-1-14(2-6-18)11-26-12-17-4-3-16(7-19(17)21(26)28)20(27)25-10-15-8-23-13-24-9-15/h1-9,13H,10-12H2,(H,25,27)
InChIKeyGTLLUDHUSIICHG-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.22
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide

2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide (PubChem CID 10453162) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide
PubChem CID10453162
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cncnc1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C21H17ClN4O2/c22-18-5-1-14(2-6-18)11-26-12-17-4-3-16(7-19(17)21(26)28)20(27)25-10-15-8-23-13-24-9-15/h1-9,13H,10-12H2,(H,25,27)
InChIKeyGTLLUDHUSIICHG-UHFFFAOYSA-N
XLogP3.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide (CID 10453162) is 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide is O=C(NCc1cncnc1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide?
The InChIKey is GTLLUDHUSIICHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-18-5-1-14(2-6-18)11-26-12-17-4-3-16(7-19(17)21(26)28)20(27)25-10-15-8-23-13-24-9-15/h1-9,13H,10-12H2,(H,25,27).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 10453162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).