6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione

C20H19N3O6S — CID 1087260

IUPAC6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)CCO)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H19N3O6S/c1-13-3-2-4-15(11-13)23-19(26)17(18(25)22-20(23)27)12-21-14-5-7-16(8-6-14)30(28,29)10-9-24/h2-8,11-12,24,26H,9-10H2,1H3,(H,22,25,27)/b21-12+
InChIKeyRPAIDQKFCFXGBQ-CIAFOILYSA-N
MW429.45 g/mol
LogP1.06
Rot. Bonds6

About 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione

6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione (PubChem CID 1087260) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
PubChem CID1087260
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)CCO)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H19N3O6S/c1-13-3-2-4-15(11-13)23-19(26)17(18(25)22-20(23)27)12-21-14-5-7-16(8-6-14)30(28,29)10-9-24/h2-8,11-12,24,26H,9-10H2,1H3,(H,22,25,27)/b21-12+
InChIKeyRPAIDQKFCFXGBQ-CIAFOILYSA-N
XLogP1.06
TPSA141.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione (CID 1087260) is 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione is Cc1cccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)CCO)cc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is RPAIDQKFCFXGBQ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-13-3-2-4-15(11-13)23-19(26)17(18(25)22-20(23)27)12-21-14-5-7-16(8-6-14)30(28,29)10-9-24/h2-8,11-12,24,26H,9-10H2,1H3,(H,22,25,27)/b21-12+.
What are the key properties of 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 429.45 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1087260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).