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

C21H23FN6O3 — CID 54698282

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-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]c1
InChIInChI=1S/C21H23FN6O3/c1-21(2)20-26-16(18(30)23-9-13-3-5-15(22)6-4-13)17(29)19(31)28(20)8-7-27(21)12-14-10-24-25-11-14/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,23,30)(H,24,25)
InChIKeyAMRZCSVAERLSTN-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.49
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698282) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-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-(1H-pyrazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54698282
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-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]c1
InChIInChI=1S/C21H23FN6O3/c1-21(2)20-26-16(18(30)23-9-13-3-5-15(22)6-4-13)17(29)19(31)28(20)8-7-27(21)12-14-10-24-25-11-14/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,23,30)(H,24,25)
InChIKeyAMRZCSVAERLSTN-UHFFFAOYSA-N
XLogP1.49
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698282) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-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]c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is AMRZCSVAERLSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-21(2)20-26-16(18(30)23-9-13-3-5-15(22)6-4-13)17(29)19(31)28(20)8-7-27(21)12-14-10-24-25-11-14/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,23,30)(H,24,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 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-(1H-pyrazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).