propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23BrN2O5 — CID 110845900

IUPACpropan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O5/c1-5-12-14(17(23)26-9(3)4)15(21-18(24)20-12)10-7-11(19)16(22)13(8-10)25-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24)
InChIKeyNFMPBBNFKNCEAE-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.52
Rot. Bonds6

About propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845900) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845900
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O5/c1-5-12-14(17(23)26-9(3)4)15(21-18(24)20-12)10-7-11(19)16(22)13(8-10)25-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24)
InChIKeyNFMPBBNFKNCEAE-UHFFFAOYSA-N
XLogP3.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845114
methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845903
propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846386
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847213
methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847200
propan-2-yl 4-(2-bromophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843337
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847414
[(2S)-butan-2-yl] (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1250531
propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844688
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846843

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845900) is propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc(Br)c1O.
What is the InChIKey of propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NFMPBBNFKNCEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5/c1-5-12-14(17(23)26-9(3)4)15(21-18(24)20-12)10-7-11(19)16(22)13(8-10)25-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24).
What are the key properties of propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 427.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).