N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide

C21H26FN7O4 — CID 143754407

About N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 143754407) has the molecular formula C21H26FN7O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 143754407
• Molecular Formula: C21H26FN7O4
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.20
• IUPAC Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
• SMILES: COc1cc(CNC(=O)c2cc(C3=NNN(C[C@@H]4CCC(O)CO4)N3)nc(C)n2)ccc1F
• InChI: InChI=1S/C21H26FN7O4/c1-12-24-17(20-26-28-29(27-20)10-15-5-4-14(30)11-33-15)8-18(25-12)21(31)23-9-13-3-6-16(22)19(7-13)32-2/h3,6-8,14-15,28,30H,4-5,9-11H2,1-2H3,(H,23,31)(H,26,27)/t14?,15-/m0/s1
• InChIKey: OCTKYQNPCDGOSP-LOACHALJSA-N
• XLogP: 0.39
• TPSA: 133.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?

The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide (CID 143754407) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NNN(C[C@@H]4CCC(O)CO4)N3)nc(C)n2)ccc1F.

What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?

The InChIKey is OCTKYQNPCDGOSP-LOACHALJSA-N. The full InChI is InChI=1S/C21H26FN7O4/c1-12-24-17(20-26-28-29(27-20)10-15-5-4-14(30)11-33-15)8-18(25-12)21(31)23-9-13-3-6-16(22)19(7-13)32-2/h3,6-8,14-15,28,30H,4-5,9-11H2,1-2H3,(H,23,31)(H,26,27)/t14?,15-/m0/s1.

What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide?

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S)-5-hydroxyoxan-2-yl]methyl]-1,3-dihydrotetrazol-5-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 143754407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).