1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide

C23H27FN6O5 — CID 70905123

About 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide

1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide (PubChem CID 70905123) has the molecular formula C23H27FN6O5 and a molecular weight of 486.50 g/mol. Its IUPAC name is 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide
• PubChem CID: 70905123
• Molecular Formula: C23H27FN6O5
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide
• SMILES: CCn1c(C2(CO)CCOCC2)nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O
• InChI: InChI=1S/C23H27FN6O5/c1-3-29-21(34)19(32)18(28-22(29)23(12-31)6-8-35-9-7-23)20(33)25-11-15-4-5-16(24)10-17(15)30-14(2)26-13-27-30/h4-5,10,13,31-32H,3,6-9,11-12H2,1-2H3,(H,25,33)
• InChIKey: ZYJUHHLZRKHOAG-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 144.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide (CID 70905123) is 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide is CCn1c(C2(CO)CCOCC2)nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O.

What is the InChIKey of 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide?

The InChIKey is ZYJUHHLZRKHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O5/c1-3-29-21(34)19(32)18(28-22(29)23(12-31)6-8-35-9-7-23)20(33)25-11-15-4-5-16(24)10-17(15)30-14(2)26-13-27-30/h4-5,10,13,31-32H,3,6-9,11-12H2,1-2H3,(H,25,33).

What are the key properties of 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide?

1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-2-[4-(hydroxymethyl)oxan-4-yl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 70905123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).