6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

C52H53F2N17O5 — CID 158538740

About 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 158538740) has the molecular formula C52H53F2N17O5 and a molecular weight of 1034.11 g/mol. Its IUPAC name is 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 158538740
• Molecular Formula: C52H53F2N17O5
• Molecular Weight: 1034.11 g/mol
• Exact Mass: 1033.44
• IUPAC Name: 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4nnnn4CCN4CCOCC4)cc3)ncn2)ccc1F
• InChI: InChI=1S/C29H32FN9O3.C23H21FN8O2/c1-19-15-21(3-8-24(19)30)17-31-28(40)25-16-26(33-18-32-25)29(41)34-20(2)22-4-6-23(7-5-22)27-35-36-37-39(27)10-9-38-11-13-42-14-12-38;1-13-9-15(3-8-18(13)24)11-25-22(33)19-10-20(27-12-26-19)23(34)28-14(2)16-4-6-17(7-5-16)21-29-31-32-30-21/h3-8,15-16,18,20H,9-14,17H2,1-2H3,(H,31,40)(H,34,41);3-10,12,14H,11H2,1-2H3,(H,25,33)(H,28,34)(H,29,30,31,32)/t20-;14-/m00/s1
• InChIKey: HOGLGPLLOQBLML-QUJONECCSA-N
• XLogP: 4.86
• TPSA: 278.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.11
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (CID 158538740) is 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4nnnn4CCN4CCOCC4)cc3)ncn2)ccc1F.

What is the InChIKey of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is HOGLGPLLOQBLML-QUJONECCSA-N. The full InChI is InChI=1S/C29H32FN9O3.C23H21FN8O2/c1-19-15-21(3-8-24(19)30)17-31-28(40)25-16-26(33-18-32-25)29(41)34-20(2)22-4-6-23(7-5-22)27-35-36-37-39(27)10-9-38-11-13-42-14-12-38;1-13-9-15(3-8-18(13)24)11-25-22(33)19-10-20(27-12-26-19)23(34)28-14(2)16-4-6-17(7-5-16)21-29-31-32-30-21/h3-8,15-16,18,20H,9-14,17H2,1-2H3,(H,31,40)(H,34,41);3-10,12,14H,11H2,1-2H3,(H,25,33)(H,28,34)(H,29,30,31,32)/t20-;14-/m00/s1.

What are the key properties of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 1034.11 g/mol, XLogP of 4.86, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-[1-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 158538740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).