tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate

C15H22N2O6 — CID 102204781

IUPACtert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOCn1cc(/C=C/C(=O)OC(C)(C)C)c(=O)n(COC)c1=O
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-12(18)7-6-11-8-16(9-21-4)14(20)17(10-22-5)13(11)19/h6-8H,9-10H2,1-5H3/b7-6+
InChIKeyZJQVXHCPVPYSKE-VOTSOKGWSA-N
MW326.35 g/mol
LogP0.57
Rot. Bonds6

About tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate

tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate (PubChem CID 102204781) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate
PubChem CID102204781
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Nametert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOCn1cc(/C=C/C(=O)OC(C)(C)C)c(=O)n(COC)c1=O
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-12(18)7-6-11-8-16(9-21-4)14(20)17(10-22-5)13(11)19/h6-8H,9-10H2,1-5H3/b7-6+
InChIKeyZJQVXHCPVPYSKE-VOTSOKGWSA-N
XLogP0.57
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate (CID 102204781) is tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate is COCn1cc(/C=C/C(=O)OC(C)(C)C)c(=O)n(COC)c1=O.
What is the InChIKey of tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The InChIKey is ZJQVXHCPVPYSKE-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,3)23-12(18)7-6-11-8-16(9-21-4)14(20)17(10-22-5)13(11)19/h6-8H,9-10H2,1-5H3/b7-6+.
What are the key properties of tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 102204781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).