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

C23H28FN5O4 — CID 89388256

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

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89388256) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 89388256
• Molecular Formula: C23H28FN5O4
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.21
• IUPAC Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• SMILES: COc1cc(CNC(=O)c2cc(C3=NOC(CN4CCC(CO)C4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C23H28FN5O4/c1-14-26-19(20-8-17(33-28-20)12-29-6-5-16(11-29)13-30)9-21(27-14)23(31)25-10-15-3-4-18(24)22(7-15)32-2/h3-4,7,9,16-17,30H,5-6,8,10-13H2,1-2H3,(H,25,31)
• InChIKey: PMOGCSHPTLXACZ-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 89388256) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(CN4CCC(CO)C4)C3)nc(C)n2)ccc1F.

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

The InChIKey is PMOGCSHPTLXACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-14-26-19(20-8-17(33-28-20)12-29-6-5-16(11-29)13-30)9-21(27-14)23(31)25-10-15-3-4-18(24)22(7-15)32-2/h3-4,7,9,16-17,30H,5-6,8,10-13H2,1-2H3,(H,25,31).

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

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89388256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).