6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

C49H42F2N18O4 — CID 161067274

About 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 161067274) has the molecular formula C49H42F2N18O4 and a molecular weight of 984.99 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 161067274
• Molecular Formula: C49H42F2N18O4
• Molecular Weight: 984.99 g/mol
• Exact Mass: 984.36
• IUPAC Name: 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(-c2nn[nH]n2)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(-c2nnn(Cc3ccncn3)n2)cc1
• InChI: InChI=1S/C27H23FN10O2.C22H19FN8O2/c1-17(19-4-6-20(7-5-19)25-35-37-38(36-25)14-22-10-11-29-15-31-22)34-27(40)24-12-23(32-16-33-24)26(39)30-13-18-2-8-21(28)9-3-18;1-13(15-4-6-16(7-5-15)20-28-30-31-29-20)27-22(33)19-10-18(25-12-26-19)21(32)24-11-14-2-8-17(23)9-3-14/h2-12,15-17H,13-14H2,1H3,(H,30,39)(H,34,40);2-10,12-13H,11H2,1H3,(H,24,32)(H,27,33)(H,28,29,30,31)/t17-;13-/m00/s1
• InChIKey: UEEORMMYJLNOPO-MDXUFSKKSA-N
• XLogP: 4.75
• TPSA: 291.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.99
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (CID 161067274) is 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(-c2nn[nH]n2)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(-c2nnn(Cc3ccncn3)n2)cc1.

What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is UEEORMMYJLNOPO-MDXUFSKKSA-N. The full InChI is InChI=1S/C27H23FN10O2.C22H19FN8O2/c1-17(19-4-6-20(7-5-19)25-35-37-38(36-25)14-22-10-11-29-15-31-22)34-27(40)24-12-23(32-16-33-24)26(39)30-13-18-2-8-21(28)9-3-18;1-13(15-4-6-16(7-5-15)20-28-30-31-29-20)27-22(33)19-10-18(25-12-26-19)21(32)24-11-14-2-8-17(23)9-3-14/h2-12,15-17H,13-14H2,1H3,(H,30,39)(H,34,40);2-10,12-13H,11H2,1H3,(H,24,32)(H,27,33)(H,28,29,30,31)/t17-;13-/m00/s1.

What are the key properties of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 984.99 g/mol, XLogP of 4.75, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 161067274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).