acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide

C27H33FN8O5 — CID 143547847

IUPACacetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(/C(=N/N(C)c2ncccn2)NC=O)c2ccc(OCCF)c(OCC)c2)cc1
InChIInChI=1S/C25H29FN8O3.C2H4O2/c1-3-36-21-15-18(7-10-20(21)37-14-11-26)22(32-19-8-5-17(6-9-19)23(27)28)24(31-16-35)33-34(2)25-29-12-4-13-30-25;1-2(3)4/h4-10,12-13,15-16,22,32H,3,11,14H2,1-2H3,(H3,27,28)(H,31,33,35);1H3,(H,3,4)
InChIKeyYUYZLIPXRJTCQK-UHFFFAOYSA-N
MW568.61 g/mol
LogP2.95
Rot. Bonds13

About acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide

acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide (PubChem CID 143547847) has the molecular formula C27H33FN8O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide.

Molecular Properties

Compound Nameacetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
PubChem CID143547847
Molecular FormulaC27H33FN8O5
Molecular Weight568.61 g/mol
Exact Mass568.26
IUPAC Nameacetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(/C(=N/N(C)c2ncccn2)NC=O)c2ccc(OCCF)c(OCC)c2)cc1
InChIInChI=1S/C25H29FN8O3.C2H4O2/c1-3-36-21-15-18(7-10-20(21)37-14-11-26)22(32-19-8-5-17(6-9-19)23(27)28)24(31-16-35)33-34(2)25-29-12-4-13-30-25;1-2(3)4/h4-10,12-13,15-16,22,32H,3,11,14H2,1-2H3,(H3,27,28)(H,31,33,35);1H3,(H,3,4)
InChIKeyYUYZLIPXRJTCQK-UHFFFAOYSA-N
XLogP2.95
TPSA188.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
CID 143547961
4-[[1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-[2-(2-fluoropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68653067
4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652566
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
4-[[2-(2-benzoylhydrazinyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652684
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
CID 159264690
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652647
4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 89346427
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652840

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?
The IUPAC name of acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide (CID 143547847) is acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide.
What is the SMILES notation for acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?
The canonical SMILES for acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(/C(=N/N(C)c2ncccn2)NC=O)c2ccc(OCCF)c(OCC)c2)cc1.
What is the InChIKey of acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?
The InChIKey is YUYZLIPXRJTCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O3.C2H4O2/c1-3-36-21-15-18(7-10-20(21)37-14-11-26)22(32-19-8-5-17(6-9-19)23(27)28)24(31-16-35)33-34(2)25-29-12-4-13-30-25;1-2(3)4/h4-10,12-13,15-16,22,32H,3,11,14H2,1-2H3,(H3,27,28)(H,31,33,35);1H3,(H,3,4).
What are the key properties of acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?
acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide has a molecular weight of 568.61 g/mol, XLogP of 2.95, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(Z)-C-[(4-carbamimidoylanilino)-[3-ethoxy-4-(2-fluoroethoxy)phenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide is sourced from PubChem (CID 143547847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).