2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide

C26H27N5O3 — CID 108771228

IUPAC2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccc2c(c1)C(=O)N(C(C)CC)C2=O
InChIInChI=1S/C26H27N5O3/c1-5-16(4)31-25(33)20-10-8-18(12-21(20)26(31)34)24(32)30-22-13-19(9-7-17(22)6-2)29-23-11-15(3)27-14-28-23/h7-14,16H,5-6H2,1-4H3,(H,30,32)(H,27,28,29)
InChIKeyYRBRIXMPUUPRQS-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.74
Rot. Bonds7

About 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide

2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108771228) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108771228
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccc2c(c1)C(=O)N(C(C)CC)C2=O
InChIInChI=1S/C26H27N5O3/c1-5-16(4)31-25(33)20-10-8-18(12-21(20)26(31)34)24(32)30-22-13-19(9-7-17(22)6-2)29-23-11-15(3)27-14-28-23/h7-14,16H,5-6H2,1-4H3,(H,30,32)(H,27,28,29)
InChIKeyYRBRIXMPUUPRQS-UHFFFAOYSA-N
XLogP4.74
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.74
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

4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 108771190
4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771306
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108749311
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108749456
2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 39038043
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 108771228) is 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccc2c(c1)C(=O)N(C(C)CC)C2=O.
What is the InChIKey of 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is YRBRIXMPUUPRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-5-16(4)31-25(33)20-10-8-18(12-21(20)26(31)34)24(32)30-22-13-19(9-7-17(22)6-2)29-23-11-15(3)27-14-28-23/h7-14,16H,5-6H2,1-4H3,(H,30,32)(H,27,28,29).
What are the key properties of 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108771228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).