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

C18H17N3O4 — CID 2291302

IUPAC5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(O)c(C=C3C=C(C)N=C3C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H17N3O4/c1-10-7-12(11(2)19-10)8-15-16(22)20-18(24)21(17(15)23)13-5-4-6-14(9-13)25-3/h4-9,23H,1-3H3,(H,20,22,24)
InChIKeyLKWNMOPKMUTFHY-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.00
Rot. Bonds3

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

5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 2291302) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID2291302
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(O)c(C=C3C=C(C)N=C3C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H17N3O4/c1-10-7-12(11(2)19-10)8-15-16(22)20-18(24)21(17(15)23)13-5-4-6-14(9-13)25-3/h4-9,23H,1-3H3,(H,20,22,24)
InChIKeyLKWNMOPKMUTFHY-UHFFFAOYSA-N
XLogP2.00
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione (CID 2291302) is 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione is COc1cccc(-n2c(O)c(C=C3C=C(C)N=C3C)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is LKWNMOPKMUTFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10-7-12(11(2)19-10)8-15-16(22)20-18(24)21(17(15)23)13-5-4-6-14(9-13)25-3/h4-9,23H,1-3H3,(H,20,22,24).
What are the key properties of 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 339.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 2291302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).