N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

C18H18FN7O3 — CID 54698294

About N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698294) has the molecular formula C18H18FN7O3 and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 54698294
• Molecular Formula: C18H18FN7O3
• Molecular Weight: 399.39 g/mol
• Exact Mass: 399.15
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1cn[nH]n1)C2
• InChI: InChI=1S/C18H18FN7O3/c19-12-3-1-11(2-4-12)7-20-17(28)15-16(27)18(29)26-6-5-25(10-14(26)22-15)9-13-8-21-24-23-13/h1-4,8,27H,5-7,9-10H2,(H,20,28)(H,21,23,24)
• InChIKey: PHIXPIRRGOJFNC-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.39
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698294) is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1cn[nH]n1)C2.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is PHIXPIRRGOJFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O3/c19-12-3-1-11(2-4-12)7-20-17(28)15-16(27)18(29)26-6-5-25(10-14(26)22-15)9-13-8-21-24-23-13/h1-4,8,27H,5-7,9-10H2,(H,20,28)(H,21,23,24).

What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).