6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid

C42H35N11O9 — CID 158156640

About 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid

6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 158156640) has the molecular formula C42H35N11O9 and a molecular weight of 837.81 g/mol. Its IUPAC name is 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
• PubChem CID: 158156640
• Molecular Formula: C42H35N11O9
• Molecular Weight: 837.81 g/mol
• Exact Mass: 837.26
• IUPAC Name: 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
• SMILES: Cc1cccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5noc(=O)[nH]5)ccc43)ncn2)c1.O=C(O)c1cc(C(=O)N[C@H]2CCc3cc(-c4noc(=O)[nH]4)ccc32)ncn1
• InChI: InChI=1S/C25H22N6O4.C17H13N5O5/c1-14-3-2-4-15(9-14)12-26-23(32)20-11-21(28-13-27-20)24(33)29-19-8-6-16-10-17(5-7-18(16)19)22-30-25(34)35-31-22;23-15(12-6-13(16(24)25)19-7-18-12)20-11-4-2-8-5-9(1-3-10(8)11)14-21-17(26)27-22-14/h2-5,7,9-11,13,19H,6,8,12H2,1H3,(H,26,32)(H,29,33)(H,30,31,34);1,3,5-7,11H,2,4H2,(H,20,23)(H,24,25)(H,21,22,26)/t19-;11-/m00/s1
• InChIKey: FVTQOFVXUPSZER-BECKMDDISA-N
• XLogP: 3.41
• TPSA: 293.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.81
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?

The IUPAC name of 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 158156640) is 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?

The canonical SMILES for 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is Cc1cccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5noc(=O)[nH]5)ccc43)ncn2)c1.O=C(O)c1cc(C(=O)N[C@H]2CCc3cc(-c4noc(=O)[nH]4)ccc32)ncn1.

What is the InChIKey of 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?

The InChIKey is FVTQOFVXUPSZER-BECKMDDISA-N. The full InChI is InChI=1S/C25H22N6O4.C17H13N5O5/c1-14-3-2-4-15(9-14)12-26-23(32)20-11-21(28-13-27-20)24(33)29-19-8-6-16-10-17(5-7-18(16)19)22-30-25(34)35-31-22;23-15(12-6-13(16(24)25)19-7-18-12)20-11-4-2-8-5-9(1-3-10(8)11)14-21-17(26)27-22-14/h2-5,7,9-11,13,19H,6,8,12H2,1H3,(H,26,32)(H,29,33)(H,30,31,34);1,3,5-7,11H,2,4H2,(H,20,23)(H,24,25)(H,21,22,26)/t19-;11-/m00/s1.

What are the key properties of 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?

6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 837.81 g/mol, XLogP of 3.41, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(3-methylphenyl)methyl]-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide;6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 158156640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).