2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide

C27H20ClN5O3 — CID 108768461

IUPAC2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cc(C)nc(Nc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)c2)n1
InChIInChI=1S/C27H20ClN5O3/c1-15-12-16(2)30-27(29-15)32-19-7-5-6-18(14-19)31-24(34)17-10-11-20-21(13-17)26(36)33(25(20)35)23-9-4-3-8-22(23)28/h3-14H,1-2H3,(H,31,34)(H,29,30,32)
InChIKeyLCQQGEDPUMGBGB-UHFFFAOYSA-N
MW497.94 g/mol
LogP5.54
Rot. Bonds5

About 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide

2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108768461) has the molecular formula C27H20ClN5O3 and a molecular weight of 497.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108768461
Molecular FormulaC27H20ClN5O3
Molecular Weight497.94 g/mol
Exact Mass497.13
IUPAC Name2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cc(C)nc(Nc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)c2)n1
InChIInChI=1S/C27H20ClN5O3/c1-15-12-16(2)30-27(29-15)32-19-7-5-6-18(14-19)31-24(34)17-10-11-20-21(13-17)26(36)33(25(20)35)23-9-4-3-8-22(23)28/h3-14H,1-2H3,(H,31,34)(H,29,30,32)
InChIKeyLCQQGEDPUMGBGB-UHFFFAOYSA-N
XLogP5.54
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108751664
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395
2-(2-chlorophenyl)-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108763120
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108765885
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
4-chloro-3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 2226714
methyl 3-[[2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768103
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2,4,6-trichlorophenyl)benzamide
CID 108792603
N-(3,4-dichlorophenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1350530
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800
methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 4114720

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 108768461) is 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide is Cc1cc(C)nc(Nc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)c2)n1.
What is the InChIKey of 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is LCQQGEDPUMGBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O3/c1-15-12-16(2)30-27(29-15)32-19-7-5-6-18(14-19)31-24(34)17-10-11-20-21(13-17)26(36)33(25(20)35)23-9-4-3-8-22(23)28/h3-14H,1-2H3,(H,31,34)(H,29,30,32).
What are the key properties of 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 497.94 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108768461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).