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

C18H23BrN2O4 — CID 110845114

IUPACpropan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-5-13-15(17(22)25-10(3)4)16(21-18(23)20-13)11-7-8-14(24-6-2)12(19)9-11/h7-10,16H,5-6H2,1-4H3,(H2,20,21,23)
InChIKeyWBLBWOIUJZTTSX-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.82
Rot. Bonds6

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

propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845114) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845114
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Namepropan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-5-13-15(17(22)25-10(3)4)16(21-18(23)20-13)11-7-8-14(24-6-2)12(19)9-11/h7-10,16H,5-6H2,1-4H3,(H2,20,21,23)
InChIKeyWBLBWOIUJZTTSX-UHFFFAOYSA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845900
propan-2-yl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843877
methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845118
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-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847329
propan-2-yl 4-(2-bromophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843337
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846843
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-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
propan-2-yl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846825
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847213
propan-2-yl 6-butyl-4-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846890

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845114) is propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=O)NC(CC)=C2C(=O)OC(C)C)cc1Br.
What is the InChIKey of propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WBLBWOIUJZTTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-5-13-15(17(22)25-10(3)4)16(21-18(23)20-13)11-7-8-14(24-6-2)12(19)9-11/h7-10,16H,5-6H2,1-4H3,(H2,20,21,23).
What are the key properties of propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).