2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one

C19H20FN7O2 — CID 143300445

IUPAC2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
SMILESC=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1cn[nH]n1)C2
InChIInChI=1S/C19H20FN7O2/c1-12(21-8-13-2-4-14(20)5-3-13)17-18(28)19(29)27-7-6-26(11-16(27)23-17)10-15-9-22-25-24-15/h2-5,9,21,28H,1,6-8,10-11H2,(H,22,24,25)
InChIKeyXLXNSBFYTCBYJU-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.98
Rot. Bonds6

About 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one

2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one (PubChem CID 143300445) has the molecular formula C19H20FN7O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
PubChem CID143300445
Molecular FormulaC19H20FN7O2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
SMILESC=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1cn[nH]n1)C2
InChIInChI=1S/C19H20FN7O2/c1-12(21-8-13-2-4-14(20)5-3-13)17-18(28)19(29)27-7-6-26(11-16(27)23-17)10-15-9-22-25-24-15/h2-5,9,21,28H,1,6-8,10-11H2,(H,22,24,25)
InChIKeyXLXNSBFYTCBYJU-UHFFFAOYSA-N
XLogP0.98
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 142913908
2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-9,9-dimethyl-8-(2H-tetrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 143300454
8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54698312
ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 143300386
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]-6-hydroxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
CID 54720034
8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54698311
8-(aminomethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxamide
CID 70962923
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
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one (CID 143300445) is 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one is C=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1cn[nH]n1)C2.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is XLXNSBFYTCBYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O2/c1-12(21-8-13-2-4-14(20)5-3-13)17-18(28)19(29)27-7-6-26(11-16(27)23-17)10-15-9-22-25-24-15/h2-5,9,21,28H,1,6-8,10-11H2,(H,22,24,25).
What are the key properties of 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 397.41 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 143300445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).