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

C22H20N8O2S — CID 58686508

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

6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686508) has the molecular formula C22H20N8O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is 6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686508
• Molecular Formula: C22H20N8O2S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.14
• IUPAC Name: 6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)cs1
• InChI: InChI=1S/C22H20N8O2S/c1-12-6-13(10-33-12)9-23-21(31)18-8-19(25-11-24-18)22(32)26-17-5-3-14-7-15(2-4-16(14)17)20-27-29-30-28-20/h2,4,6-8,10-11,17H,3,5,9H2,1H3,(H,23,31)(H,26,32)(H,27,28,29,30)/t17-/m0/s1
• InChIKey: XRMGRQQAXADUOQ-KRWDZBQOSA-N
• XLogP: 2.37
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686508) is 6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

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

The canonical SMILES for 6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)cs1.

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

The InChIKey is XRMGRQQAXADUOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N8O2S/c1-12-6-13(10-33-12)9-23-21(31)18-8-19(25-11-24-18)22(32)26-17-5-3-14-7-15(2-4-16(14)17)20-27-29-30-28-20/h2,4,6-8,10-11,17H,3,5,9H2,1H3,(H,23,31)(H,26,32)(H,27,28,29,30)/t17-/m0/s1.

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

6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 460.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).