tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C24H30Cl2N6O3 — CID 122507327

About tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 122507327) has the molecular formula C24H30Cl2N6O3 and a molecular weight of 521.45 g/mol. Its IUPAC name is tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 122507327
• Molecular Formula: C24H30Cl2N6O3
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.18
• IUPAC Name: tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1
• InChI: InChI=1S/C24H30Cl2N6O3/c1-15-12-20(28-16-6-5-9-30(14-16)23(34)35-24(2,3)4)29-21(27-15)32-11-10-31(22(32)33)17-7-8-18(25)19(26)13-17/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,27,28,29)
• InChIKey: IRQCBGNTSUORCS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 122507327) is tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is Cc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)n1.

What is the InChIKey of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is IRQCBGNTSUORCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O3/c1-15-12-20(28-16-6-5-9-30(14-16)23(34)35-24(2,3)4)29-21(27-15)32-11-10-31(22(32)33)17-7-8-18(25)19(26)13-17/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,27,28,29).

What are the key properties of tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 521.45 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 122507327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).