ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate

C28H26N8O2 — CID 3482571

IUPACethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C28H26N8O2/c1-4-38-26(37)22-17-29-28(36-19(3)15-18(2)35-36)32-25(22)33-34-27-30-23(20-11-7-5-8-12-20)16-24(31-27)21-13-9-6-10-14-21/h5-17H,4H2,1-3H3,(H,29,32,33)(H,30,31,34)
InChIKeyWUCCCZUFGIJIOJ-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.02
Rot. Bonds8

About ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate

ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate (PubChem CID 3482571) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate
PubChem CID3482571
Molecular FormulaC28H26N8O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Nameethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C28H26N8O2/c1-4-38-26(37)22-17-29-28(36-19(3)15-18(2)35-36)32-25(22)33-34-27-30-23(20-11-7-5-8-12-20)16-24(31-27)21-13-9-6-10-14-21/h5-17H,4H2,1-3H3,(H,29,32,33)(H,30,31,34)
InChIKeyWUCCCZUFGIJIOJ-UHFFFAOYSA-N
XLogP5.02
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate (CID 3482571) is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
The InChIKey is WUCCCZUFGIJIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-4-38-26(37)22-17-29-28(36-19(3)15-18(2)35-36)32-25(22)33-34-27-30-23(20-11-7-5-8-12-20)16-24(31-27)21-13-9-6-10-14-21/h5-17H,4H2,1-3H3,(H,29,32,33)(H,30,31,34).
What are the key properties of ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate?
ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-diphenylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 3482571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).