ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate

C21H31N3O6 — CID 68635833

IUPACethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H31N3O6/c1-2-30-16(25)13-22-18(26)17-19(27)23(14-9-5-3-6-10-14)21(29)24(20(17)28)15-11-7-4-8-12-15/h14-15,27H,2-13H2,1H3,(H,22,26)
InChIKeyDLRFZUMZEDGKAM-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.02
Rot. Bonds6

About ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate

ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate (PubChem CID 68635833) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate
PubChem CID68635833
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Nameethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H31N3O6/c1-2-30-16(25)13-22-18(26)17-19(27)23(14-9-5-3-6-10-14)21(29)24(20(17)28)15-11-7-4-8-12-15/h14-15,27H,2-13H2,1H3,(H,22,26)
InChIKeyDLRFZUMZEDGKAM-UHFFFAOYSA-N
XLogP2.02
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate (CID 68635833) is ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate?
The InChIKey is DLRFZUMZEDGKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-2-30-16(25)13-22-18(26)17-19(27)23(14-9-5-3-6-10-14)21(29)24(20(17)28)15-11-7-4-8-12-15/h14-15,27H,2-13H2,1H3,(H,22,26).
What are the key properties of ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate?
ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate has a molecular weight of 421.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetate is sourced from PubChem (CID 68635833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).