6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide

C30H24F2N8O2 — CID 58687015

About 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide

6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58687015) has the molecular formula C30H24F2N8O2 and a molecular weight of 566.57 g/mol. Its IUPAC name is 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58687015
• Molecular Formula: C30H24F2N8O2
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.20
• IUPAC Name: 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NC3c4ccc(-c5nn[nH]n5)cc4CCc4ccc(F)cc43)ncn2)ccc1F
• InChI: InChI=1S/C30H24F2N8O2/c1-16-10-17(2-9-24(16)32)14-33-29(41)25-13-26(35-15-34-25)30(42)36-27-22-8-6-20(28-37-39-40-38-28)11-19(22)4-3-18-5-7-21(31)12-23(18)27/h2,5-13,15,27H,3-4,14H2,1H3,(H,33,41)(H,36,42)(H,37,38,39,40)
• InChIKey: FAINYEBDOGDLOQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide (CID 58687015) is 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC3c4ccc(-c5nn[nH]n5)cc4CCc4ccc(F)cc43)ncn2)ccc1F.

What is the InChIKey of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is FAINYEBDOGDLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N8O2/c1-16-10-17(2-9-24(16)32)14-33-29(41)25-13-26(35-15-34-25)30(42)36-27-22-8-6-20(28-37-39-40-38-28)11-19(22)4-3-18-5-7-21(31)12-23(18)27/h2,5-13,15,27H,3-4,14H2,1H3,(H,33,41)(H,36,42)(H,37,38,39,40).

What are the key properties of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide?

6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 566.57 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58687015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).