N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

C21H23FN6O3 — CID 54698280

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1
InChIInChI=1S/C21H23FN6O3/c1-21(2)20-25-16(18(30)23-11-13-3-5-14(22)6-4-13)17(29)19(31)28(20)10-9-27(21)12-15-7-8-24-26-15/h3-8,29H,9-12H2,1-2H3,(H,23,30)(H,24,26)
InChIKeyDKHKLJBJHQLMDT-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-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698280) 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-5-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-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54698280
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-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1
InChIInChI=1S/C21H23FN6O3/c1-21(2)20-25-16(18(30)23-11-13-3-5-14(22)6-4-13)17(29)19(31)28(20)10-9-27(21)12-15-7-8-24-26-15/h3-8,29H,9-12H2,1-2H3,(H,23,30)(H,24,26)
InChIKeyDKHKLJBJHQLMDT-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-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-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-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698280) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-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-5-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-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is DKHKLJBJHQLMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-21(2)20-25-16(18(30)23-11-13-3-5-14(22)6-4-13)17(29)19(31)28(20)10-9-27(21)12-15-7-8-24-26-15/h3-8,29H,9-12H2,1-2H3,(H,23,30)(H,24,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-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-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).