6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C26H25FN8O2 — CID 58686432

About 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686432) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686432
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: CCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nnn(C)n5)ccc43)ncn2)ccc1F
• InChI: InChI=1S/C26H25FN8O2/c1-3-16-10-15(4-8-20(16)27)13-28-25(36)22-12-23(30-14-29-22)26(37)31-21-9-6-17-11-18(5-7-19(17)21)24-32-34-35(2)33-24/h4-5,7-8,10-12,14,21H,3,6,9,13H2,1-2H3,(H,28,36)(H,31,37)/t21-/m0/s1
• InChIKey: NLAQLKHZCSSZTG-NRFANRHFSA-N
• XLogP: 2.72
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686432) is 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is CCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nnn(C)n5)ccc43)ncn2)ccc1F.

What is the InChIKey of 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is NLAQLKHZCSSZTG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-3-16-10-15(4-8-20(16)27)13-28-25(36)22-12-23(30-14-29-22)26(37)31-21-9-6-17-11-18(5-7-19(17)21)24-32-34-35(2)33-24/h4-5,7-8,10-12,14,21H,3,6,9,13H2,1-2H3,(H,28,36)(H,31,37)/t21-/m0/s1.

What are the key properties of 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 500.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).