methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate

C19H22N4O4 — CID 59926331

IUPACmethyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(/C=N/N(C)C)n(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H22N4O4/c1-21(2)20-12-16-15(10-11-17(24)27-4)18(25)23(19(26)22(16)3)13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3/b11-10+,20-12+
InChIKeyREMQLKRNTCNZKX-GZKUGWNMSA-N
MW370.41 g/mol
LogP0.68
Rot. Bonds6

About methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate

methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate (PubChem CID 59926331) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate
PubChem CID59926331
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemethyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(/C=N/N(C)C)n(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H22N4O4/c1-21(2)20-12-16-15(10-11-17(24)27-4)18(25)23(19(26)22(16)3)13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3/b11-10+,20-12+
InChIKeyREMQLKRNTCNZKX-GZKUGWNMSA-N
XLogP0.68
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate (CID 59926331) is methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/c1c(/C=N/N(C)C)n(C)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate?
The InChIKey is REMQLKRNTCNZKX-GZKUGWNMSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21(2)20-12-16-15(10-11-17(24)27-4)18(25)23(19(26)22(16)3)13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3/b11-10+,20-12+.
What are the key properties of methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate?
methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate has a molecular weight of 370.41 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 59926331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).