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

C20H20FN5O4 — CID 54686302

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cocn1
InChIInChI=1S/C20H20FN5O4/c1-12-18-24-16(19(28)22-8-13-2-4-14(21)5-3-13)17(27)20(29)26(18)7-6-25(12)9-15-10-30-11-23-15/h2-5,10-12,27H,6-9H2,1H3,(H,22,28)
InChIKeyXNBKXSAHMOZEOG-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.58
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54686302) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54686302
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cocn1
InChIInChI=1S/C20H20FN5O4/c1-12-18-24-16(19(28)22-8-13-2-4-14(21)5-3-13)17(27)20(29)26(18)7-6-25(12)9-15-10-30-11-23-15/h2-5,10-12,27H,6-9H2,1H3,(H,22,28)
InChIKeyXNBKXSAHMOZEOG-UHFFFAOYSA-N
XLogP1.58
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686291
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-9-(phenylmethoxymethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686290
tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
CID 67316968
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680810
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913922
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-9-[[methyl(pyridine-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698267
N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 54720034
9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913907
1-butyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680806

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54686302) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is CC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cocn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is XNBKXSAHMOZEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-12-18-24-16(19(28)22-8-13-2-4-14(21)5-3-13)17(27)20(29)26(18)7-6-25(12)9-15-10-30-11-23-15/h2-5,10-12,27H,6-9H2,1H3,(H,22,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 1.58, 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-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54686302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).