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

C22H22FN5O3 — CID 71593622

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1c1ccccn1
InChIInChI=1S/C22H22FN5O3/c1-22(2)21-26-17(19(30)25-13-14-6-8-15(23)9-7-14)18(29)20(31)27(21)11-12-28(22)16-5-3-4-10-24-16/h3-10,29H,11-13H2,1-2H3,(H,25,30)
InChIKeyNELGDWHCNBGINT-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.17
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 71593622) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-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-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID71593622
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1c1ccccn1
InChIInChI=1S/C22H22FN5O3/c1-22(2)21-26-17(19(30)25-13-14-6-8-15(23)9-7-14)18(29)20(31)27(21)11-12-28(22)16-5-3-4-10-24-16/h3-10,29H,11-13H2,1-2H3,(H,25,30)
InChIKeyNELGDWHCNBGINT-UHFFFAOYSA-N
XLogP2.17
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyridin-2-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-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 71593622) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-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-pyridin-2-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-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1c1ccccn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is NELGDWHCNBGINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-22(2)21-26-17(19(30)25-13-14-6-8-15(23)9-7-14)18(29)20(31)27(21)11-12-28(22)16-5-3-4-10-24-16/h3-10,29H,11-13H2,1-2H3,(H,25,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-pyridin-2-yl-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71593622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).