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

C21H29BrN2O5 — CID 110846386

IUPACpropan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(OC)c(OCC)c2)NC(=O)N1
InChIInChI=1S/C21H29BrN2O5/c1-6-8-9-15-17(20(25)29-12(3)4)18(24-21(26)23-15)13-10-14(22)19(27-5)16(11-13)28-7-2/h10-12,18H,6-9H2,1-5H3,(H2,23,24,26)
InChIKeyRWEMUGBUDSNPNV-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.61
Rot. Bonds9

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

propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846386) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846386
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(OC)c(OCC)c2)NC(=O)N1
InChIInChI=1S/C21H29BrN2O5/c1-6-8-9-15-17(20(25)29-12(3)4)18(24-21(26)23-15)13-10-14(22)19(27-5)16(11-13)28-7-2/h10-12,18H,6-9H2,1-5H3,(H2,23,24,26)
InChIKeyRWEMUGBUDSNPNV-UHFFFAOYSA-N
XLogP4.61
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815
propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844624
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
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-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847200
propan-2-yl 6-butyl-4-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846890
propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845424
propan-2-yl 6-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842742
propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845114
propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847329
propan-2-yl 6-butyl-4-(4-hexoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847125

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846386) is propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(OC)c(OCC)c2)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RWEMUGBUDSNPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O5/c1-6-8-9-15-17(20(25)29-12(3)4)18(24-21(26)23-15)13-10-14(22)19(27-5)16(11-13)28-7-2/h10-12,18H,6-9H2,1-5H3,(H2,23,24,26).
What are the key properties of propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 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-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).