5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione

C22H28N2O5 — CID 71193852

IUPAC5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC23C4C5C6(CO)C4C2(CO)C6C53CO)cc1C1CCCCC1
InChIInChI=1S/C22H28N2O5/c25-8-19-14-13-15(19)21(10-27)17(19)20(14,9-26)22(13,21)7-24-6-12(16(28)23-18(24)29)11-4-2-1-3-5-11/h6,11,13-15,17,25-27H,1-5,7-10H2,(H,23,28,29)
InChIKeyMLPKDIIVDPCBDY-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.04
Rot. Bonds6

About 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione

5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione (PubChem CID 71193852) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione
PubChem CID71193852
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC23C4C5C6(CO)C4C2(CO)C6C53CO)cc1C1CCCCC1
InChIInChI=1S/C22H28N2O5/c25-8-19-14-13-15(19)21(10-27)17(19)20(14,9-26)22(13,21)7-24-6-12(16(28)23-18(24)29)11-4-2-1-3-5-11/h6,11,13-15,17,25-27H,1-5,7-10H2,(H,23,28,29)
InChIKeyMLPKDIIVDPCBDY-UHFFFAOYSA-N
XLogP0.04
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione (CID 71193852) is 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CC23C4C5C6(CO)C4C2(CO)C6C53CO)cc1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is MLPKDIIVDPCBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c25-8-19-14-13-15(19)21(10-27)17(19)20(14,9-26)22(13,21)7-24-6-12(16(28)23-18(24)29)11-4-2-1-3-5-11/h6,11,13-15,17,25-27H,1-5,7-10H2,(H,23,28,29).
What are the key properties of 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione?
5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 400.48 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[[2,4,6-tris(hydroxymethyl)cuban-1-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).