tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate

C21H25FN4O6 — CID 67316968

IUPACtert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1CO
InChIInChI=1S/C21H25FN4O6/c1-21(2,3)32-20(31)25-8-9-26-17(14(25)11-27)24-15(16(28)19(26)30)18(29)23-10-12-4-6-13(22)7-5-12/h4-7,14,27-28H,8-11H2,1-3H3,(H,23,29)
InChIKeyMXDWPXBICCERQR-UHFFFAOYSA-N
MW448.45 g/mol
LogP1.30
Rot. Bonds4

About tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate

tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate (PubChem CID 67316968) has the molecular formula C21H25FN4O6 and a molecular weight of 448.45 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
PubChem CID67316968
Molecular FormulaC21H25FN4O6
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Nametert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1CO
InChIInChI=1S/C21H25FN4O6/c1-21(2,3)32-20(31)25-8-9-26-17(14(25)11-27)24-15(16(28)19(26)30)18(29)23-10-12-4-6-13(22)7-5-12/h4-7,14,27-28H,8-11H2,1-3H3,(H,23,29)
InChIKeyMXDWPXBICCERQR-UHFFFAOYSA-N
XLogP1.30
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate with MolForge

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Related Compounds

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 N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
CID 123415636
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
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
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
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]-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
tert-butyl N-[(6S,10S)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
CID 59271799
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1CO.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
The InChIKey is MXDWPXBICCERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6/c1-21(2,3)32-20(31)25-8-9-26-17(14(25)11-27)24-15(16(28)19(26)30)18(29)23-10-12-4-6-13(22)7-5-12/h4-7,14,27-28H,8-11H2,1-3H3,(H,23,29).
What are the key properties of tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate is sourced from PubChem (CID 67316968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).