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

C21H21BrN2O6 — CID 2855009

IUPAC(4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C21H21BrN2O6/c1-11-17(20(26)30-10-12-4-6-14(28-2)7-5-12)18(24-21(27)23-11)13-8-15(22)19(25)16(9-13)29-3/h4-9,18,25H,10H2,1-3H3,(H2,23,24,27)
InChIKeyCDCQKOBNFOJGJA-UHFFFAOYSA-N
MW477.31 g/mol
LogP3.54
Rot. Bonds6

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

(4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855009) has the molecular formula C21H21BrN2O6 and a molecular weight of 477.31 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855009
Molecular FormulaC21H21BrN2O6
Molecular Weight477.31 g/mol
Exact Mass476.06
IUPAC Name(4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C21H21BrN2O6/c1-11-17(20(26)30-10-12-4-6-14(28-2)7-5-12)18(24-21(27)23-11)13-8-15(22)19(25)16(9-13)29-3/h4-9,18,25H,10H2,1-3H3,(H2,23,24,27)
InChIKeyCDCQKOBNFOJGJA-UHFFFAOYSA-N
XLogP3.54
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

Benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855847
5-acetyl-4-[4-(allyloxy)-3-bromo-5-ethoxyphenyl]-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2983368
Ethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3238905
Cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855213
4-Methoxybenzyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855690
Ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787409
4-(3-Bromo-4-hydroxy-5-methoxy-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid pentyl ester
CID 652196
Ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830436
3-Methylcyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2848385
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (3-methylcyclohexyl) ester
CID 2848468
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (4-methoxyphenyl)methyl ester
CID 2855196
Cyclohexylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855347

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855009) is (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(Br)c(O)c(OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CDCQKOBNFOJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O6/c1-11-17(20(26)30-10-12-4-6-14(28-2)7-5-12)18(24-21(27)23-11)13-8-15(22)19(25)16(9-13)29-3/h4-9,18,25H,10H2,1-3H3,(H2,23,24,27).
What are the key properties of (4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-methoxyphenyl)methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 477.31 g/mol, XLogP of 3.54, 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-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).