1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C19H25FN6O — CID 146780183

IUPAC1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1F
InChIInChI=1S/C19H25FN6O/c1-12(27)26-8-7-16(24-3)15(11-26)19(22)25-17-6-4-5-14(18(17)20)13(9-21)10-23-2/h4-6,9-10,24H,7-8,11,21H2,1-3H3,(H2,22,25)/b13-9?,23-10+
InChIKeyYUHLEANUTUDKBH-VYXAKPIBSA-N
MW372.45 g/mol
LogP1.54
Rot. Bonds5

About 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 146780183) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID146780183
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1F
InChIInChI=1S/C19H25FN6O/c1-12(27)26-8-7-16(24-3)15(11-26)19(22)25-17-6-4-5-14(18(17)20)13(9-21)10-23-2/h4-6,9-10,24H,7-8,11,21H2,1-3H3,(H2,22,25)/b13-9?,23-10+
InChIKeyYUHLEANUTUDKBH-VYXAKPIBSA-N
XLogP1.54
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-methylphenyl)imino-1,4a-dihydrocyclopenta[d]pyrimidin-5-yl]prop-2-enamide
CID 136036219
N-[4-(3-methylphenyl)imino-1,4a-dihydropyrrolo[3,4-d]pyrimidin-5-yl]prop-2-enamide
CID 136036223
US9763922, Example 24
CID 121373497
(E)-9-methyl-2-(methylamino)-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 764885
rac-3-amino-5-(5-amino-2-fluoro-phenyl)-1,5-dimethyl-5,6-dihydro-1H-pyrazin-2-one
CID 57514220
5-amino-3-(5-amino-2-fluorophenyl)-3-methyl-1-propan-2-yl-2H-pyrazin-6-one
CID 68110075
1-[5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]ethanone
CID 68110161
5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-1,2-dihydropyrazin-6-one
CID 68110209
5-amino-3-(5-amino-2-fluorophenyl)-1-ethyl-3-methyl-2H-pyrazin-6-one
CID 68110418
1-[1-(3-Amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one
CID 118355565
1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373065
1-acetyl-N'-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373496

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 146780183) is 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1F.
What is the InChIKey of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is YUHLEANUTUDKBH-VYXAKPIBSA-N. The full InChI is InChI=1S/C19H25FN6O/c1-12(27)26-8-7-16(24-3)15(11-26)19(22)25-17-6-4-5-14(18(17)20)13(9-21)10-23-2/h4-6,9-10,24H,7-8,11,21H2,1-3H3,(H2,22,25)/b13-9?,23-10+.
What are the key properties of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 372.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 146780183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).