tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

C21H26N6O2 — CID 122624151

IUPACtert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2ccc(C#N)cc2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H26N6O2/c1-15-13-18(24-17-7-5-16(14-22)6-8-17)25-19(23-15)26-9-11-27(12-10-26)20(28)29-21(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,23,24,25)
InChIKeyXKGRHLRCOFZYOD-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 122624151) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID122624151
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Nametert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2ccc(C#N)cc2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H26N6O2/c1-15-13-18(24-17-7-5-16(14-22)6-8-17)25-19(23-15)26-9-11-27(12-10-26)20(28)29-21(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,23,24,25)
InChIKeyXKGRHLRCOFZYOD-UHFFFAOYSA-N
XLogP3.46
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (CID 122624151) is tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is Cc1cc(Nc2ccc(C#N)cc2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is XKGRHLRCOFZYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15-13-18(24-17-7-5-16(14-22)6-8-17)25-19(23-15)26-9-11-27(12-10-26)20(28)29-21(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122624151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).