N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide

C19H19BrFN7O — CID 177060477

IUPACN,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(Br)cc3F)c2=O)cc1)NN
InChIInChI=1S/C19H19BrFN7O/c20-13-4-7-16(15(21)11-13)25-18-19(29)28(10-9-24-18)14-5-1-12(2-6-14)3-8-17(26-22)27-23/h1-2,4-7,9-11H,3,8,22-23H2,(H,24,25)(H,26,27)
InChIKeyGRLIUQGTFUXBRY-UHFFFAOYSA-N
MW460.31 g/mol
LogP2.55
Rot. Bonds6

About N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide

N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide (PubChem CID 177060477) has the molecular formula C19H19BrFN7O and a molecular weight of 460.31 g/mol. Its IUPAC name is N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
PubChem CID177060477
Molecular FormulaC19H19BrFN7O
Molecular Weight460.31 g/mol
Exact Mass459.08
IUPAC NameN,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(Br)cc3F)c2=O)cc1)NN
InChIInChI=1S/C19H19BrFN7O/c20-13-4-7-16(15(21)11-13)25-18-19(29)28(10-9-24-18)14-5-1-12(2-6-14)3-8-17(26-22)27-23/h1-2,4-7,9-11H,3,8,22-23H2,(H,24,25)(H,26,27)
InChIKeyGRLIUQGTFUXBRY-UHFFFAOYSA-N
XLogP2.55
TPSA123.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060404
N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060546
3-(4-cyclopropyl-2-fluoroanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060542
3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
CID 177060684
3-[4-(cyclopenten-1-yl)-2-fluoroanilino]-1-[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060666
3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
CID 177060408
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
CID 177060378
3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid
CID 177060478
3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
CID 177060756
1-(3-fluoro-4-methylphenyl)-3-hydrazinylpyrazin-2-one
CID 112708450
3-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)pyrazin-2-one
CID 20941583
3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060751

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The IUPAC name of N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide (CID 177060477) is N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide.
What is the SMILES notation for N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The canonical SMILES for N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide is N/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(Br)cc3F)c2=O)cc1)NN.
What is the InChIKey of N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The InChIKey is GRLIUQGTFUXBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN7O/c20-13-4-7-16(15(21)11-13)25-18-19(29)28(10-9-24-18)14-5-1-12(2-6-14)3-8-17(26-22)27-23/h1-2,4-7,9-11H,3,8,22-23H2,(H,24,25)(H,26,27).
What are the key properties of N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide has a molecular weight of 460.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide is sourced from PubChem (CID 177060477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).