4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H23N5O3 — CID 3654905

IUPAC4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(C)c1nc(NN=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)cc(N(C)C)n1
InChIInChI=1S/C21H23N5O3/c1-13(2)20-23-18(11-19(24-20)26(3)4)25-22-12-16-9-10-17(29-16)14-5-7-15(8-6-14)21(27)28/h5-13H,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyXUAXTFJMEJINGP-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.07
Rot. Bonds7

About 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3654905) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3654905
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(C)c1nc(NN=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)cc(N(C)C)n1
InChIInChI=1S/C21H23N5O3/c1-13(2)20-23-18(11-19(24-20)26(3)4)25-22-12-16-9-10-17(29-16)14-5-7-15(8-6-14)21(27)28/h5-13H,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyXUAXTFJMEJINGP-UHFFFAOYSA-N
XLogP4.07
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
4-N,4-N-dimethyl-2-propan-2-yl-6-N-[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-4,6-diamine
CID 4099295
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
CID 6890370
4-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 772353
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419
4-[5-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1207687
4-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5396321
4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 6115254
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 87988590

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3654905) is 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is CC(C)c1nc(NN=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)cc(N(C)C)n1.
What is the InChIKey of 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XUAXTFJMEJINGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(2)20-23-18(11-19(24-20)26(3)4)25-22-12-16-9-10-17(29-16)14-5-7-15(8-6-14)21(27)28/h5-13H,1-4H3,(H,27,28)(H,23,24,25).
What are the key properties of 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 393.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[6-(dimethylamino)-2-propan-2-ylpyrimidin-4-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3654905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).