(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C20H20N4O4 — CID 102604059

IUPAC(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(C=CC(=O)OCc2nccn2Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H20N4O4/c1-22-13-16(19(26)23(2)20(22)27)8-9-18(25)28-14-17-21-10-11-24(17)12-15-6-4-3-5-7-15/h3-11,13H,12,14H2,1-2H3
InChIKeyUQEOWOYXQOBWJI-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.09
Rot. Bonds6

About (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 102604059) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID102604059
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(C=CC(=O)OCc2nccn2Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H20N4O4/c1-22-13-16(19(26)23(2)20(22)27)8-9-18(25)28-14-17-21-10-11-24(17)12-15-6-4-3-5-7-15/h3-11,13H,12,14H2,1-2H3
InChIKeyUQEOWOYXQOBWJI-UHFFFAOYSA-N
XLogP1.09
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.09
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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Related Compounds

phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579225
trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 95608797
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60562458
(1-benzylimidazol-2-yl)methyl 3-(4-ethylphenyl)propanoate
CID 78858610
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604052
(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 95343836
(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 52711627
4-[(1-benzylimidazol-2-yl)methoxy]benzamide
CID 38897503
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579203
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597
2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604069

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 102604059) is (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(C=CC(=O)OCc2nccn2Cc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is UQEOWOYXQOBWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-22-13-16(19(26)23(2)20(22)27)8-9-18(25)28-14-17-21-10-11-24(17)12-15-6-4-3-5-7-15/h3-11,13H,12,14H2,1-2H3.
What are the key properties of (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 102604059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).