6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C27H35FN6O6 — CID 89184502

About 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89184502) has the molecular formula C27H35FN6O6 and a molecular weight of 558.61 g/mol. Its IUPAC name is 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 89184502
• Molecular Formula: C27H35FN6O6
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
• SMILES: COc1cc(CNC(=O)c2cc(C3=NOC(C4CCC(NC(=O)NC(CO)CO)CC4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C27H35FN6O6/c1-15-30-21(10-23(31-15)26(37)29-12-16-3-8-20(28)25(9-16)39-2)22-11-24(40-34-22)17-4-6-18(7-5-17)32-27(38)33-19(13-35)14-36/h3,8-10,17-19,24,35-36H,4-7,11-14H2,1-2H3,(H,29,37)(H2,32,33,38)
• InChIKey: WHZHTVRZXIVJGJ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 167.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

The IUPAC name of 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 89184502) is 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(C4CCC(NC(=O)NC(CO)CO)CC4)C3)nc(C)n2)ccc1F.

What is the InChIKey of 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

The InChIKey is WHZHTVRZXIVJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O6/c1-15-30-21(10-23(31-15)26(37)29-12-16-3-8-20(28)25(9-16)39-2)22-11-24(40-34-22)17-4-6-18(7-5-17)32-27(38)33-19(13-35)14-36/h3,8-10,17-19,24,35-36H,4-7,11-14H2,1-2H3,(H,29,37)(H2,32,33,38).

What are the key properties of 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?

6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 1.57, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89184502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).