(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate

C30H46N4O4 — CID 118874368

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate
SMILESCC1(C)CC(OC(=O)c2ncc(C3=CCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)cn2)CC(C)(C)N1
InChIInChI=1S/C30H46N4O4/c1-27(2)13-22(14-28(3,4)33-27)37-25(35)20-11-9-19(10-12-20)21-17-31-24(32-18-21)26(36)38-23-15-29(5,6)34-30(7,8)16-23/h9,17-18,20,22-23,33-34H,10-16H2,1-8H3
InChIKeyAUEBMBYMLMDCMF-UHFFFAOYSA-N
MW526.72 g/mol
LogP4.98
Rot. Bonds5

About (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate

(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate (PubChem CID 118874368) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate
PubChem CID118874368
Molecular FormulaC30H46N4O4
Molecular Weight526.72 g/mol
Exact Mass526.35
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate
SMILESCC1(C)CC(OC(=O)c2ncc(C3=CCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)cn2)CC(C)(C)N1
InChIInChI=1S/C30H46N4O4/c1-27(2)13-22(14-28(3,4)33-27)37-25(35)20-11-9-19(10-12-20)21-17-31-24(32-18-21)26(36)38-23-15-29(5,6)34-30(7,8)16-23/h9,17-18,20,22-23,33-34H,10-16H2,1-8H3
InChIKeyAUEBMBYMLMDCMF-UHFFFAOYSA-N
XLogP4.98
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate (CID 118874368) is (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate is CC1(C)CC(OC(=O)c2ncc(C3=CCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)cn2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate?
The InChIKey is AUEBMBYMLMDCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4/c1-27(2)13-22(14-28(3,4)33-27)37-25(35)20-11-9-19(10-12-20)21-17-31-24(32-18-21)26(36)38-23-15-29(5,6)34-30(7,8)16-23/h9,17-18,20,22-23,33-34H,10-16H2,1-8H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate?
(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate has a molecular weight of 526.72 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 118874368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).