N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

C22H25FN4O5 — CID 89184240

About N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89184240) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 89184240
• Molecular Formula: C22H25FN4O5
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• SMILES: Cc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C2=NO[C@H](C3COC(CO)CO3)C2)n1
• InChI: InChI=1S/C22H25FN4O5/c1-12-5-14(3-4-16(12)23)8-24-22(29)19-6-17(25-13(2)26-19)18-7-20(32-27-18)21-11-30-15(9-28)10-31-21/h3-6,15,20-21,28H,7-11H2,1-2H3,(H,24,29)/t15?,20-,21?/m0/s1
• InChIKey: IWQHLJXMUPIVSX-YFYMUDDPSA-N
• XLogP: 1.43
• TPSA: 115.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 89184240) is N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C2=NO[C@H](C3COC(CO)CO3)C2)n1.

What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The InChIKey is IWQHLJXMUPIVSX-YFYMUDDPSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-12-5-14(3-4-16(12)23)8-24-22(29)19-6-17(25-13(2)26-19)18-7-20(32-27-18)21-11-30-15(9-28)10-31-21/h3-6,15,20-21,28H,7-11H2,1-2H3,(H,24,29)/t15?,20-,21?/m0/s1.

What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89184240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).