N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

C27H21N5O4 — CID 108767006

IUPACN-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1cc(C)nc(Oc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccn3)C4=O)c2)n1
InChIInChI=1S/C27H21N5O4/c1-16-12-17(2)30-27(29-16)36-21-8-5-7-19(14-21)31-24(33)18-9-10-22-23(13-18)26(35)32(25(22)34)15-20-6-3-4-11-28-20/h3-14H,15H2,1-2H3,(H,31,33)
InChIKeyCHTPNBYNEVDMQS-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.33
Rot. Bonds6

About N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 108767006) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
PubChem CID108767006
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC NameN-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1cc(C)nc(Oc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccn3)C4=O)c2)n1
InChIInChI=1S/C27H21N5O4/c1-16-12-17(2)30-27(29-16)36-21-8-5-7-19(14-21)31-24(33)18-9-10-22-23(13-18)26(35)32(25(22)34)15-20-6-3-4-11-28-20/h3-14H,15H2,1-2H3,(H,31,33)
InChIKeyCHTPNBYNEVDMQS-UHFFFAOYSA-N
XLogP4.33
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108767009
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 163301099
methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768078
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108768206
[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate
CID 108766993
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767410
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-ethoxyphenyl)benzamide
CID 60533789
methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate
CID 9322235
2-(2,4-dimethylphenyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108764944
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2664713

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (CID 108767006) is N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is Cc1cc(C)nc(Oc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccn3)C4=O)c2)n1.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is CHTPNBYNEVDMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-16-12-17(2)30-27(29-16)36-21-8-5-7-19(14-21)31-24(33)18-9-10-22-23(13-18)26(35)32(25(22)34)15-20-6-3-4-11-28-20/h3-14H,15H2,1-2H3,(H,31,33).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 108767006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).