N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

C26H30FN6O4+ — CID 143300443

IUPACN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCN(CC1c2nc(C(=O)NCC3=CCC=C(F)C=C3)c(O)c(=O)n2CCN1C)C(=O)c1cccc[n+]1C
InChIInChI=1S/C26H29FN6O4/c1-30-12-5-4-9-19(30)25(36)32(3)16-20-23-29-21(22(34)26(37)33(23)14-13-31(20)2)24(35)28-15-17-7-6-8-18(27)11-10-17/h4-5,7-12,20H,6,13-16H2,1-3H3,(H-,28,34,35)/p+1
InChIKeyTZTIKFOZWLGSHP-UHFFFAOYSA-O
MW509.56 g/mol
LogP1.00
Rot. Bonds6

About N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 143300443) has the molecular formula C26H30FN6O4+ and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID143300443
Molecular FormulaC26H30FN6O4+
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC NameN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCN(CC1c2nc(C(=O)NCC3=CCC=C(F)C=C3)c(O)c(=O)n2CCN1C)C(=O)c1cccc[n+]1C
InChIInChI=1S/C26H29FN6O4/c1-30-12-5-4-9-19(30)25(36)32(3)16-20-23-29-21(22(34)26(37)33(23)14-13-31(20)2)24(35)28-15-17-7-6-8-18(27)11-10-17/h4-5,7-12,20H,6,13-16H2,1-3H3,(H-,28,34,35)/p+1
InChIKeyTZTIKFOZWLGSHP-UHFFFAOYSA-O
XLogP1.00
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (CID 143300443) is N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is CN(CC1c2nc(C(=O)NCC3=CCC=C(F)C=C3)c(O)c(=O)n2CCN1C)C(=O)c1cccc[n+]1C.
What is the InChIKey of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is TZTIKFOZWLGSHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29FN6O4/c1-30-12-5-4-9-19(30)25(36)32(3)16-20-23-29-21(22(34)26(37)33(23)14-13-31(20)2)24(35)28-15-17-7-6-8-18(27)11-10-17/h4-5,7-12,20H,6,13-16H2,1-3H3,(H-,28,34,35)/p+1.
What are the key properties of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(1-methylpyridin-1-ium-2-carbonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 143300443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).