(3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid

C23H20N4O5 — CID 118342110

IUPAC(3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid
SMILESCC1=C(C)C(O/C=C2/C(=O)N(C(=O)O)C3c4ccccc4CC23)N(c2cncnc2)C1=O
InChIInChI=1S/C23H20N4O5/c1-12-13(2)22(26(20(12)28)15-8-24-11-25-9-15)32-10-18-17-7-14-5-3-4-6-16(14)19(17)27(21(18)29)23(30)31/h3-6,8-11,17,19,22H,7H2,1-2H3,(H,30,31)/b18-10+
InChIKeyUFEHTIYONBRYMV-VCHYOVAHSA-N
MW432.44 g/mol
LogP2.82
Rot. Bonds3

About (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid

(3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid (PubChem CID 118342110) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid
PubChem CID118342110
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name(3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid
SMILESCC1=C(C)C(O/C=C2/C(=O)N(C(=O)O)C3c4ccccc4CC23)N(c2cncnc2)C1=O
InChIInChI=1S/C23H20N4O5/c1-12-13(2)22(26(20(12)28)15-8-24-11-25-9-15)32-10-18-17-7-14-5-3-4-6-16(14)19(17)27(21(18)29)23(30)31/h3-6,8-11,17,19,22H,7H2,1-2H3,(H,30,31)/b18-10+
InChIKeyUFEHTIYONBRYMV-VCHYOVAHSA-N
XLogP2.82
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?
The IUPAC name of (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid (CID 118342110) is (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid.
What is the SMILES notation for (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?
The canonical SMILES for (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid is CC1=C(C)C(O/C=C2/C(=O)N(C(=O)O)C3c4ccccc4CC23)N(c2cncnc2)C1=O.
What is the InChIKey of (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?
The InChIKey is UFEHTIYONBRYMV-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-12-13(2)22(26(20(12)28)15-8-24-11-25-9-15)32-10-18-17-7-14-5-3-4-6-16(14)19(17)27(21(18)29)23(30)31/h3-6,8-11,17,19,22H,7H2,1-2H3,(H,30,31)/b18-10+.
What are the key properties of (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?
(3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethyl-5-oxo-1-pyrimidin-5-yl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 118342110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).