propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22Br2N2O4 — CID 110847661

IUPACpropyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(OC(C)C)c(Br)c1
InChIInChI=1S/C18H22Br2N2O4/c1-5-6-25-17(23)14-10(4)21-18(24)22-15(14)11-7-12(19)16(13(20)8-11)26-9(2)3/h7-9,15H,5-6H2,1-4H3,(H2,21,22,24)
InChIKeyYGTZLFMWKBLIQW-UHFFFAOYSA-N
MW490.19 g/mol
LogP4.58
Rot. Bonds6

About propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847661) has the molecular formula C18H22Br2N2O4 and a molecular weight of 490.19 g/mol. Its IUPAC name is propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847661
Molecular FormulaC18H22Br2N2O4
Molecular Weight490.19 g/mol
Exact Mass487.99
IUPAC Namepropyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(OC(C)C)c(Br)c1
InChIInChI=1S/C18H22Br2N2O4/c1-5-6-25-17(23)14-10(4)21-18(24)22-15(14)11-7-12(19)16(13(20)8-11)26-9(2)3/h7-9,15H,5-6H2,1-4H3,(H2,21,22,24)
InChIKeyYGTZLFMWKBLIQW-UHFFFAOYSA-N
XLogP4.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.19
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,5-dibromo-4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847514
propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843867
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847200
propyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844194
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
propyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45076162
propyl (4S)-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488793
propyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488798
butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088787
ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate
CID 40785004
pentyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847661) is propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(OC(C)C)c(Br)c1.
What is the InChIKey of propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YGTZLFMWKBLIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N2O4/c1-5-6-25-17(23)14-10(4)21-18(24)22-15(14)11-7-12(19)16(13(20)8-11)26-9(2)3/h7-9,15H,5-6H2,1-4H3,(H2,21,22,24).
What are the key properties of propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 490.19 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).