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

C20H18BrFN2O4 — CID 3656501

IUPAC(4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C20H18BrFN2O4/c1-11-17(19(25)28-10-12-3-6-14(27-2)7-4-12)18(24-20(26)23-11)13-5-8-16(22)15(21)9-13/h3-9,18H,10H2,1-2H3,(H2,23,24,26)
InChIKeyDPBZQYHJBGVSSQ-UHFFFAOYSA-N
MW449.28 g/mol
LogP3.97
Rot. Bonds5

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

(4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3656501) has the molecular formula C20H18BrFN2O4 and a molecular weight of 449.28 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3656501
Molecular FormulaC20H18BrFN2O4
Molecular Weight449.28 g/mol
Exact Mass448.04
IUPAC Name(4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C20H18BrFN2O4/c1-11-17(19(25)28-10-12-3-6-14(27-2)7-4-12)18(24-20(26)23-11)13-5-8-16(22)15(21)9-13/h3-9,18H,10H2,1-2H3,(H2,23,24,26)
InChIKeyDPBZQYHJBGVSSQ-UHFFFAOYSA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351109
(4-methoxyphenyl)methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7472845
(4-methylphenyl)methyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854571
(4-methylphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131429
methyl (4S)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810966
(4-methoxyphenyl)methyl 4-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71551245
benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836937
benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195
benzyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101054
butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088787
(4-methylphenyl)methyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855429
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3656501) is (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DPBZQYHJBGVSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O4/c1-11-17(19(25)28-10-12-3-6-14(27-2)7-4-12)18(24-20(26)23-11)13-5-8-16(22)15(21)9-13/h3-9,18H,10H2,1-2H3,(H2,23,24,26).
What are the key properties of (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 449.28 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3656501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).