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

C20H27BrN2O5 — CID 110847200

IUPACpropan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OCC
InChIInChI=1S/C20H27BrN2O5/c1-6-8-27-18-14(21)9-13(10-15(18)26-7-2)17-16(19(24)28-11(3)4)12(5)22-20(25)23-17/h9-11,17H,6-8H2,1-5H3,(H2,22,23,25)
InChIKeyQDKKYBSVPPEQMX-UHFFFAOYSA-N
MW455.35 g/mol
LogP4.22
Rot. Bonds8

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

propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847200) has the molecular formula C20H27BrN2O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847200
Molecular FormulaC20H27BrN2O5
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OCC
InChIInChI=1S/C20H27BrN2O5/c1-6-8-27-18-14(21)9-13(10-15(18)26-7-2)17-16(19(24)28-11(3)4)12(5)22-20(25)23-17/h9-11,17H,6-8H2,1-5H3,(H2,22,23,25)
InChIKeyQDKKYBSVPPEQMX-UHFFFAOYSA-N
XLogP4.22
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
propan-2-yl 4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845735
propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846386
propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847661
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
methyl (4R)-4-(3-chloro-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7462431
2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate
CID 6980930
propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
ethyl 4-(3,5-dibromo-4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847514
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 (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036098

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847200) is propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OCC.
What is the InChIKey of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QDKKYBSVPPEQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5/c1-6-8-27-18-14(21)9-13(10-15(18)26-7-2)17-16(19(24)28-11(3)4)12(5)22-20(25)23-17/h9-11,17H,6-8H2,1-5H3,(H2,22,23,25).
What are the key properties of propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 4.22, 8 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-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).