phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C23H19N3O4 — CID 24579225

IUPACphenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCc2nc3ccccc3c3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C23H19N3O4/c1-25-13-15(22(28)26(2)23(25)29)11-12-21(27)30-14-20-18-9-4-3-7-16(18)17-8-5-6-10-19(17)24-20/h3-13H,14H2,1-2H3/b12-11+
InChIKeyDBBWKDKEWFIGSO-VAWYXSNFSA-N
MW401.42 g/mol
LogP2.54
Rot. Bonds4

About phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 24579225) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID24579225
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Namephenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCc2nc3ccccc3c3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C23H19N3O4/c1-25-13-15(22(28)26(2)23(25)29)11-12-21(27)30-14-20-18-9-4-3-7-16(18)17-8-5-6-10-19(17)24-20/h3-13H,14H2,1-2H3/b12-11+
InChIKeyDBBWKDKEWFIGSO-VAWYXSNFSA-N
XLogP2.54
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 24579225) is phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OCc2nc3ccccc3c3ccccc23)c(=O)n(C)c1=O.
What is the InChIKey of phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is DBBWKDKEWFIGSO-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-25-13-15(22(28)26(2)23(25)29)11-12-21(27)30-14-20-18-9-4-3-7-16(18)17-8-5-6-10-19(17)24-20/h3-13H,14H2,1-2H3/b12-11+.
What are the key properties of phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 401.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 24579225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).