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

C18H21FN4O5S — CID 54698279

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O
InChIInChI=1S/C18H21FN4O5S/c1-18(2)17-21-13(15(25)20-10-11-4-6-12(19)7-5-11)14(24)16(26)22(17)8-9-23(18)29(3,27)28/h4-7,24H,8-10H2,1-3H3,(H,20,25)
InChIKeyGPFNPLCMOSSWHU-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.53
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698279) has the molecular formula C18H21FN4O5S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54698279
Molecular FormulaC18H21FN4O5S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O
InChIInChI=1S/C18H21FN4O5S/c1-18(2)17-21-13(15(25)20-10-11-4-6-12(19)7-5-11)14(24)16(26)22(17)8-9-23(18)29(3,27)28/h4-7,24H,8-10H2,1-3H3,(H,20,25)
InChIKeyGPFNPLCMOSSWHU-UHFFFAOYSA-N
XLogP0.53
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
8-[2-(dimethylamino)acetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698283
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54684170
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 91251624
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698291
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9,9-dipropyl-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 143300519
9-amino-9-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66595225
N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 54720034
N-[(4-fluorophenyl)methyl]-3-hydroxy-4,8,8-trioxospiro[6,7-dihydropyrimido[2,1-c][1,4]thiazine-9,4'-oxane]-2-carboxamide
CID 54682717
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680810
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-9,9-dimethyl-8-methylsulfonyl-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-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698279) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is GPFNPLCMOSSWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O5S/c1-18(2)17-21-13(15(25)20-10-11-4-6-12(19)7-5-11)14(24)16(26)22(17)8-9-23(18)29(3,27)28/h4-7,24H,8-10H2,1-3H3,(H,20,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 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-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).