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

C20H22FN7O3 — CID 54686313

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cn[nH]n1
InChIInChI=1S/C20H22FN7O3/c1-20(2)19-24-15(17(30)22-9-12-3-5-13(21)6-4-12)16(29)18(31)28(19)8-7-27(20)11-14-10-23-26-25-14/h3-6,10,29H,7-9,11H2,1-2H3,(H,22,30)(H,23,25,26)
InChIKeyZHXKMYZORWGULJ-UHFFFAOYSA-N
MW427.44 g/mol
LogP0.89
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54686313) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-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-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54686313
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cn[nH]n1
InChIInChI=1S/C20H22FN7O3/c1-20(2)19-24-15(17(30)22-9-12-3-5-13(21)6-4-12)16(29)18(31)28(19)8-7-27(20)11-14-10-23-26-25-14/h3-6,10,29H,7-9,11H2,1-2H3,(H,22,30)(H,23,25,26)
InChIKeyZHXKMYZORWGULJ-UHFFFAOYSA-N
XLogP0.89
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-ylmethyl)-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-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54686313) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-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-ylmethyl)-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-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cn[nH]n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is ZHXKMYZORWGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-20(2)19-24-15(17(30)22-9-12-3-5-13(21)6-4-12)16(29)18(31)28(19)8-7-27(20)11-14-10-23-26-25-14/h3-6,10,29H,7-9,11H2,1-2H3,(H,22,30)(H,23,25,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 0.89, 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-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54686313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).