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

C22H25FN6O3 — CID 54686318

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1ccc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIInChI=1S/C22H25FN6O3/c1-22(2)21-25-17(19(31)24-12-14-4-6-15(23)7-5-14)18(30)20(32)29(21)11-10-28(22)13-16-8-9-27(3)26-16/h4-9,30H,10-13H2,1-3H3,(H,24,31)
InChIKeyPRHMKGKKUARNFW-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.50
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54686318) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54686318
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1ccc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIInChI=1S/C22H25FN6O3/c1-22(2)21-25-17(19(31)24-12-14-4-6-15(23)7-5-14)18(30)20(32)29(21)11-10-28(22)13-16-8-9-27(3)26-16/h4-9,30H,10-13H2,1-3H3,(H,24,31)
InChIKeyPRHMKGKKUARNFW-UHFFFAOYSA-N
XLogP1.50
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-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-8-[(1-methylpyrazol-3-yl)methyl]-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-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54686318) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-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-[(1-methylpyrazol-3-yl)methyl]-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-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cn1ccc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is PRHMKGKKUARNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-22(2)21-25-17(19(31)24-12-14-4-6-15(23)7-5-14)18(30)20(32)29(21)11-10-28(22)13-16-8-9-27(3)26-16/h4-9,30H,10-13H2,1-3H3,(H,24,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.50, 5 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-[(1-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54686318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).