5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C19H17ClN2O6 — CID 163201146

IUPAC5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(O)c(C(c2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)o1
InChIInChI=1S/C19H17ClN2O6/c1-9-8-12(23)14(18(26)28-9)13(10-4-6-11(20)7-5-10)15-16(24)21(2)19(27)22(3)17(15)25/h4-8,13,23-24H,1-3H3
InChIKeyYQXJXWBBAAMNJG-UHFFFAOYSA-N
MW404.81 g/mol
LogP1.59
Rot. Bonds3

About 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 163201146) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID163201146
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(O)c(C(c2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)o1
InChIInChI=1S/C19H17ClN2O6/c1-9-8-12(23)14(18(26)28-9)13(10-4-6-11(20)7-5-10)15-16(24)21(2)19(27)22(3)17(15)25/h4-8,13,23-24H,1-3H3
InChIKeyYQXJXWBBAAMNJG-UHFFFAOYSA-N
XLogP1.59
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 163201146) is 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cc1cc(O)c(C(c2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)o1.
What is the InChIKey of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YQXJXWBBAAMNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-9-8-12(23)14(18(26)28-9)13(10-4-6-11(20)7-5-10)15-16(24)21(2)19(27)22(3)17(15)25/h4-8,13,23-24H,1-3H3.
What are the key properties of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 404.81 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 163201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).