4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride

C21H29ClN6O2 — CID 68697142

IUPAC4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
SMILESCc1cc(C(C)(C)CCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cl.NN
InChIInChI=1S/C21H24N4O2.ClH.H4N2/c1-15-11-19(24-20(23-15)25-10-9-22-13-25)21(2,3)8-4-5-16-6-7-17-18(12-16)27-14-26-17;;1-2/h6-7,9-13H,4-5,8,14H2,1-3H3;1H;1-2H2
InChIKeyZRTZIXPJHFOIHP-UHFFFAOYSA-N
MW432.96 g/mol
LogP3.24
Rot. Bonds6

About 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride

4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride (PubChem CID 68697142) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
PubChem CID68697142
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
SMILESCc1cc(C(C)(C)CCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cl.NN
InChIInChI=1S/C21H24N4O2.ClH.H4N2/c1-15-11-19(24-20(23-15)25-10-9-22-13-25)21(2,3)8-4-5-16-6-7-17-18(12-16)27-14-26-17;;1-2/h6-7,9-13H,4-5,8,14H2,1-3H3;1H;1-2H2
InChIKeyZRTZIXPJHFOIHP-UHFFFAOYSA-N
XLogP3.24
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide
CID 87975904
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532
2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
CID 11676127
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N-dimethylethane-1,2-diamine
CID 68716371
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
CID 58654323
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine
CID 22402328
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
ethyl 5-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 58654391

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride (CID 68697142) is 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride is Cc1cc(C(C)(C)CCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cl.NN.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride?
The InChIKey is ZRTZIXPJHFOIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH.H4N2/c1-15-11-19(24-20(23-15)25-10-9-22-13-25)21(2,3)8-4-5-16-6-7-17-18(12-16)27-14-26-17;;1-2/h6-7,9-13H,4-5,8,14H2,1-3H3;1H;1-2H2.
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride?
4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride has a molecular weight of 432.96 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride is sourced from PubChem (CID 68697142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).