N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

C25H30FN5O7 — CID 89388141

About N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89388141) has the molecular formula C25H30FN5O7 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-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-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 89388141
• Molecular Formula: C25H30FN5O7
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• SMILES: COc1cc(CNC(=O)c2cc(C3=NOC([C@H]4CO[C@H](CNC(=O)C(C)O)CO4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C25H30FN5O7/c1-13(32)24(33)28-10-16-11-37-23(12-36-16)22-8-19(31-38-22)18-7-20(30-14(2)29-18)25(34)27-9-15-4-5-17(26)21(6-15)35-3/h4-7,13,16,22-23,32H,8-12H2,1-3H3,(H,27,34)(H,28,33)/t13?,16-,22?,23-/m1/s1
• InChIKey: LOIDEQYZUZFJCU-DFJRAICESA-N
• XLogP: 0.64
• TPSA: 153.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-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-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 89388141) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-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-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-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-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC([C@H]4CO[C@H](CNC(=O)C(C)O)CO4)C3)nc(C)n2)ccc1F.

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

The InChIKey is LOIDEQYZUZFJCU-DFJRAICESA-N. The full InChI is InChI=1S/C25H30FN5O7/c1-13(32)24(33)28-10-16-11-37-23(12-36-16)22-8-19(31-38-22)18-7-20(30-14(2)29-18)25(34)27-9-15-4-5-17(26)21(6-15)35-3/h4-7,13,16,22-23,32H,8-12H2,1-3H3,(H,27,34)(H,28,33)/t13?,16-,22?,23-/m1/s1.

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

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89388141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).