N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

C21H22FN5O4 — CID 71593579

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 71593579) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 71593579
• Molecular Formula: C21H22FN5O4
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)on1
• InChI: InChI=1S/C21H22FN5O4/c1-12-10-15(31-25-12)27-9-8-26-19(30)17(28)16(24-20(26)21(27,2)3)18(29)23-11-13-4-6-14(22)7-5-13/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29)
• InChIKey: DQTWAHXGPQRWAA-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 113.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 71593579) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cc1cc(N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)on1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is DQTWAHXGPQRWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-12-10-15(31-25-12)27-9-8-26-19(30)17(28)16(24-20(26)21(27,2)3)18(29)23-11-13-4-6-14(22)7-5-13/h4-7,10,28H,8-9,11H2,1-3H3,(H,23,29).

What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyl-1,2-oxazol-5-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71593579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).