2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate

C50H50N8O8 — CID 144607480

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(CCCN2C(=O)c3ccccc3C2=O)nc1Nc1cccc(C)c1.Cc1cccc(Nc2nc(CCCN3C(=O)c4ccccc4C3=O)ncc2C(=O)O)c1
InChIInChI=1S/C25H24N4O4.C23H20N4O4.C2H6/c1-3-33-25(32)20-15-26-21(28-22(20)27-17-9-6-8-16(2)14-17)12-7-13-29-23(30)18-10-4-5-11-19(18)24(29)31;1-14-6-4-7-15(12-14)25-20-18(23(30)31)13-24-19(26-20)10-5-11-27-21(28)16-8-2-3-9-17(16)22(27)29;1-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,26,27,28);2-4,6-9,12-13H,5,10-11H2,1H3,(H,30,31)(H,24,25,26);1-2H3
InChIKeyHJZVAKZZORYXOO-UHFFFAOYSA-N
MW891.00 g/mol
LogP8.42
Rot. Bonds15

About 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate

2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate (PubChem CID 144607480) has the molecular formula C50H50N8O8 and a molecular weight of 891.00 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate
PubChem CID144607480
Molecular FormulaC50H50N8O8
Molecular Weight891.00 g/mol
Exact Mass890.38
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(CCCN2C(=O)c3ccccc3C2=O)nc1Nc1cccc(C)c1.Cc1cccc(Nc2nc(CCCN3C(=O)c4ccccc4C3=O)ncc2C(=O)O)c1
InChIInChI=1S/C25H24N4O4.C23H20N4O4.C2H6/c1-3-33-25(32)20-15-26-21(28-22(20)27-17-9-6-8-16(2)14-17)12-7-13-29-23(30)18-10-4-5-11-19(18)24(29)31;1-14-6-4-7-15(12-14)25-20-18(23(30)31)13-24-19(26-20)10-5-11-27-21(28)16-8-2-3-9-17(16)22(27)29;1-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,26,27,28);2-4,6-9,12-13H,5,10-11H2,1H3,(H,30,31)(H,24,25,26);1-2H3
InChIKeyHJZVAKZZORYXOO-UHFFFAOYSA-N
XLogP8.42
TPSA213.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.00
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 2-anilino-6-ethoxypyridine-3-carboxylate
CID 162752627
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
CID 175430749
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
ethyl 1-anilinoisoquinoline-4-carboxylate
CID 46358338
5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate (CID 144607480) is 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(CCCN2C(=O)c3ccccc3C2=O)nc1Nc1cccc(C)c1.Cc1cccc(Nc2nc(CCCN3C(=O)c4ccccc4C3=O)ncc2C(=O)O)c1.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate?
The InChIKey is HJZVAKZZORYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4.C23H20N4O4.C2H6/c1-3-33-25(32)20-15-26-21(28-22(20)27-17-9-6-8-16(2)14-17)12-7-13-29-23(30)18-10-4-5-11-19(18)24(29)31;1-14-6-4-7-15(12-14)25-20-18(23(30)31)13-24-19(26-20)10-5-11-27-21(28)16-8-2-3-9-17(16)22(27)29;1-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,26,27,28);2-4,6-9,12-13H,5,10-11H2,1H3,(H,30,31)(H,24,25,26);1-2H3.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate?
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate has a molecular weight of 891.00 g/mol, XLogP of 8.42, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 144607480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).