4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide

C22H24FN9O3 — CID 143547874

IUPAC4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(/C(=N/N=O)NNc2ncccn2)c2cc(OC)cc(OCCF)c2)cc1
InChIInChI=1S/C22H24FN9O3/c1-34-17-11-15(12-18(13-17)35-10-7-23)19(28-16-5-3-14(4-6-16)20(24)25)21(30-32-33)29-31-22-26-8-2-9-27-22/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H3,24,25)(H,26,27,31)(H,29,30,33)
InChIKeyZBDXFHNAMSHOCA-UHFFFAOYSA-N
MW481.49 g/mol
LogP2.97
Rot. Bonds12

About 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide

4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide (PubChem CID 143547874) has the molecular formula C22H24FN9O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
PubChem CID143547874
Molecular FormulaC22H24FN9O3
Molecular Weight481.49 g/mol
Exact Mass481.20
IUPAC Name4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(/C(=N/N=O)NNc2ncccn2)c2cc(OC)cc(OCCF)c2)cc1
InChIInChI=1S/C22H24FN9O3/c1-34-17-11-15(12-18(13-17)35-10-7-23)19(28-16-5-3-14(4-6-16)20(24)25)21(30-32-33)29-31-22-26-8-2-9-27-22/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H3,24,25)(H,26,27,31)(H,29,30,33)
InChIKeyZBDXFHNAMSHOCA-UHFFFAOYSA-N
XLogP2.97
TPSA171.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
CID 143547961
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
CID 143547847
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
acetic acid;4-[[[3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 143548096
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303
3-methoxy-5-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 103567774

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide (CID 143547874) is 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(/C(=N/N=O)NNc2ncccn2)c2cc(OC)cc(OCCF)c2)cc1.
What is the InChIKey of 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The InChIKey is ZBDXFHNAMSHOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O3/c1-34-17-11-15(12-18(13-17)35-10-7-23)19(28-16-5-3-14(4-6-16)20(24)25)21(30-32-33)29-31-22-26-8-2-9-27-22/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H3,24,25)(H,26,27,31)(H,29,30,33).
What are the key properties of 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide has a molecular weight of 481.49 g/mol, XLogP of 2.97, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-1-[3-(2-fluoroethoxy)-5-methoxyphenyl]-2-(oxohydrazinylidene)-2-(2-pyrimidin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 143547874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).