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

C22H24N2O6 — CID 2917109

IUPAC(4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(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/h5-10,19,25H,11H2,1-4H3,(H2,23,24,27)
InChIKeyZIZXDBRKVGVWJE-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.09
Rot. Bonds6

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

(4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2917109) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2917109
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(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/h5-10,19,25H,11H2,1-4H3,(H2,23,24,27)
InChIKeyZIZXDBRKVGVWJE-UHFFFAOYSA-N
XLogP3.09
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2917109) is (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O.
What is the InChIKey of (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZIZXDBRKVGVWJE-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/h5-10,19,25H,11H2,1-4H3,(H2,23,24,27).
What are the key properties of (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2917109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).