4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate

C23H30N2O7 — CID 121449810

IUPAC4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C23H30N2O7/c1-5-16(2)21(27)30-13-9-10-14-31-23(29)32-20-18(15-17-11-7-6-8-12-17)19(26)24(3)22(28)25(20)4/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3
InChIKeyHHKZJAVYNWCRRM-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.56
Rot. Bonds10

About 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate

4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate (PubChem CID 121449810) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate.

Molecular Properties

Compound Name4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate
PubChem CID121449810
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C23H30N2O7/c1-5-16(2)21(27)30-13-9-10-14-31-23(29)32-20-18(15-17-11-7-6-8-12-17)19(26)24(3)22(28)25(20)4/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3
InChIKeyHHKZJAVYNWCRRM-UHFFFAOYSA-N
XLogP2.56
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate?
The IUPAC name of 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate (CID 121449810) is 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate.
What is the SMILES notation for 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate?
The canonical SMILES for 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate is CCC(C)C(=O)OCCCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate?
The InChIKey is HHKZJAVYNWCRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-5-16(2)21(27)30-13-9-10-14-31-23(29)32-20-18(15-17-11-7-6-8-12-17)19(26)24(3)22(28)25(20)4/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3.
What are the key properties of 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate?
4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate has a molecular weight of 446.50 g/mol, XLogP of 2.56, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxybutyl 2-methylbutanoate is sourced from PubChem (CID 121449810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).