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

C18H23FN6O — CID 145090585

IUPAC1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1F
InChIInChI=1S/C18H23FN6O/c1-11(26)25-7-6-15(23-2)14(10-25)18(22)24-16-5-3-4-13(17(16)19)12(8-20)9-21/h3-5,8-9,20,23H,6-7,10,21H2,1-2H3,(H2,22,24)/b12-9+,20-8+
InChIKeyPMBHZSALJICGSP-SPSCXUFASA-N
MW358.42 g/mol
LogP1.49
Rot. Bonds5

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

1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 145090585) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID145090585
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1F
InChIInChI=1S/C18H23FN6O/c1-11(26)25-7-6-15(23-2)14(10-25)18(22)24-16-5-3-4-13(17(16)19)12(8-20)9-21/h3-5,8-9,20,23H,6-7,10,21H2,1-2H3,(H2,22,24)/b12-9+,20-8+
InChIKeyPMBHZSALJICGSP-SPSCXUFASA-N
XLogP1.49
TPSA120.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.49
H-Bond Donors ≤ 54
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
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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-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 145090585) is 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-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-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is [H]/N=C/C(=C\N)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1F.
What is the InChIKey of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is PMBHZSALJICGSP-SPSCXUFASA-N. The full InChI is InChI=1S/C18H23FN6O/c1-11(26)25-7-6-15(23-2)14(10-25)18(22)24-16-5-3-4-13(17(16)19)12(8-20)9-21/h3-5,8-9,20,23H,6-7,10,21H2,1-2H3,(H2,22,24)/b12-9+,20-8+.
What are the key properties of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 358.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 145090585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).