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

C19H20FN7O3 — CID 71593651

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1c1cn[nH]n1
InChIInChI=1S/C19H20FN7O3/c1-19(2)18-23-14(16(29)21-9-11-3-5-12(20)6-4-11)15(28)17(30)26(18)7-8-27(19)13-10-22-25-24-13/h3-6,10,28H,7-9H2,1-2H3,(H,21,29)(H,22,24,25)
InChIKeyRKTXEJMZYMXIBM-UHFFFAOYSA-N
MW413.41 g/mol
LogP0.89
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 71593651) has the molecular formula C19H20FN7O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID71593651
Molecular FormulaC19H20FN7O3
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1c1cn[nH]n1
InChIInChI=1S/C19H20FN7O3/c1-19(2)18-23-14(16(29)21-9-11-3-5-12(20)6-4-11)15(28)17(30)26(18)7-8-27(19)13-10-22-25-24-13/h3-6,10,28H,7-9H2,1-2H3,(H,21,29)(H,22,24,25)
InChIKeyRKTXEJMZYMXIBM-UHFFFAOYSA-N
XLogP0.89
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 71593651) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1c1cn[nH]n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is RKTXEJMZYMXIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O3/c1-19(2)18-23-14(16(29)21-9-11-3-5-12(20)6-4-11)15(28)17(30)26(18)7-8-27(19)13-10-22-25-24-13/h3-6,10,28H,7-9H2,1-2H3,(H,21,29)(H,22,24,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 0.89, 4 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-9,9-dimethyl-4-oxo-8-(2H-triazol-4-yl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71593651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).