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

C21H22N2O6 — CID 2855196

IUPAC(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C21H22N2O6/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(23-21(26)22-12)14-6-9-16(24)17(10-14)28-3/h4-10,19,24H,11H2,1-3H3,(H2,22,23,26)
InChIKeyITNSGLCHRFJDOV-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.78
Rot. Bonds6

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

(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855196) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855196
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C21H22N2O6/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(23-21(26)22-12)14-6-9-16(24)17(10-14)28-3/h4-10,19,24H,11H2,1-3H3,(H2,22,23,26)
InChIKeyITNSGLCHRFJDOV-UHFFFAOYSA-N
XLogP2.78
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855196) is (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ITNSGLCHRFJDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(23-21(26)22-12)14-6-9-16(24)17(10-14)28-3/h4-10,19,24H,11H2,1-3H3,(H2,22,23,26).
What are the key properties of (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).