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

C17H17FN4O4 — CID 54698276

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)NC(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C17H17FN4O4/c1-17(2)16-20-12(13(24)15(26)22(16)8-11(23)21-17)14(25)19-7-9-3-5-10(18)6-4-9/h3-6,24H,7-8H2,1-2H3,(H,19,25)(H,21,23)
InChIKeyUKYAFGFXXKGCAD-UHFFFAOYSA-N
MW360.35 g/mol
LogP0.38
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698276) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54698276
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)NC(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C17H17FN4O4/c1-17(2)16-20-12(13(24)15(26)22(16)8-11(23)21-17)14(25)19-7-9-3-5-10(18)6-4-9/h3-6,24H,7-8H2,1-2H3,(H,19,25)(H,21,23)
InChIKeyUKYAFGFXXKGCAD-UHFFFAOYSA-N
XLogP0.38
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677544
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698276) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CC1(C)NC(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is UKYAFGFXXKGCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-17(2)16-20-12(13(24)15(26)22(16)8-11(23)21-17)14(25)19-7-9-3-5-10(18)6-4-9/h3-6,24H,7-8H2,1-2H3,(H,19,25)(H,21,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 360.35 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).