5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C17H15N3O3 — CID 939765

IUPAC5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCC1=CC(=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)C(C)=N1
InChIInChI=1S/C17H15N3O3/c1-10-8-12(11(2)18-10)9-14-15(21)19-17(23)20(16(14)22)13-6-4-3-5-7-13/h3-9,22H,1-2H3,(H,19,21,23)
InChIKeyPMMSNBABRPYEAL-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.99
Rot. Bonds2

About 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 939765) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID939765
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCC1=CC(=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)C(C)=N1
InChIInChI=1S/C17H15N3O3/c1-10-8-12(11(2)18-10)9-14-15(21)19-17(23)20(16(14)22)13-6-4-3-5-7-13/h3-9,22H,1-2H3,(H,19,21,23)
InChIKeyPMMSNBABRPYEAL-UHFFFAOYSA-N
XLogP1.99
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 939765) is 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is CC1=CC(=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)C(C)=N1.
What is the InChIKey of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is PMMSNBABRPYEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10-8-12(11(2)18-10)9-14-15(21)19-17(23)20(16(14)22)13-6-4-3-5-7-13/h3-9,22H,1-2H3,(H,19,21,23).
What are the key properties of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 309.33 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 939765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).