(4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O6 — CID 91896602

IUPAC(4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O
InChIInChI=1S/C22H24N2O6/c1-12-5-7-14(8-6-12)11-30-21(26)18-13(2)23-22(27)24-19(18)15-9-16(28-3)20(25)17(10-15)29-4/h5-10,18-19,25H,11H2,1-4H3,(H,24,27)
InChIKeyGRRZSAXVAPNKTL-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.30
Rot. Bonds6

About (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

(4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91896602) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91896602
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O
InChIInChI=1S/C22H24N2O6/c1-12-5-7-14(8-6-12)11-30-21(26)18-13(2)23-22(27)24-19(18)15-9-16(28-3)20(25)17(10-15)29-4/h5-10,18-19,25H,11H2,1-4H3,(H,24,27)
InChIKeyGRRZSAXVAPNKTL-UHFFFAOYSA-N
XLogP3.30
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91896602) is (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)N=C(C)C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O.
What is the InChIKey of (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GRRZSAXVAPNKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-12-5-7-14(8-6-12)11-30-21(26)18-13(2)23-22(27)24-19(18)15-9-16(28-3)20(25)17(10-15)29-4/h5-10,18-19,25H,11H2,1-4H3,(H,24,27).
What are the key properties of (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
(4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91896602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).