N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

C26H33FN6O4 — CID 89184189

About N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (PubChem CID 89184189) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• PubChem CID: 89184189
• Molecular Formula: C26H33FN6O4
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• SMILES: CNCC(=O)NC1CCC(C2CC(c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)=NO2)CC1
• InChI: InChI=1S/C26H33FN6O4/c1-15-30-20(11-22(31-15)26(35)29-13-16-4-9-19(27)24(10-16)36-3)21-12-23(37-33-21)17-5-7-18(8-6-17)32-25(34)14-28-2/h4,9-11,17-18,23,28H,5-8,12-14H2,1-3H3,(H,29,35)(H,32,34)
• InChIKey: GSOOWCRNBFPTLB-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 126.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (CID 89184189) is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is CNCC(=O)NC1CCC(C2CC(c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)=NO2)CC1.

What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The InChIKey is GSOOWCRNBFPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-15-30-20(11-22(31-15)26(35)29-13-16-4-9-19(27)24(10-16)36-3)21-12-23(37-33-21)17-5-7-18(8-6-17)32-25(34)14-28-2/h4,9-11,17-18,23,28H,5-8,12-14H2,1-3H3,(H,29,35)(H,32,34).

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

N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 89184189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).