ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate

C22H27BrClN5O4 — CID 134186761

IUPACethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C(NC1=CN(C)C(O)N(C)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27BrClN5O4/c1-6-33-20(31)17-18(29(12(2)3)21(23)26-17)16(13-7-9-14(24)10-8-13)25-15-11-27(4)22(32)28(5)19(15)30/h7-12,16,22,25,32H,6H2,1-5H3
InChIKeyCBBYFEXDIOSPOO-UHFFFAOYSA-N
MW540.85 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate

ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate (PubChem CID 134186761) has the molecular formula C22H27BrClN5O4 and a molecular weight of 540.85 g/mol. Its IUPAC name is ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate
PubChem CID134186761
Molecular FormulaC22H27BrClN5O4
Molecular Weight540.85 g/mol
Exact Mass539.09
IUPAC Nameethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C(NC1=CN(C)C(O)N(C)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27BrClN5O4/c1-6-33-20(31)17-18(29(12(2)3)21(23)26-17)16(13-7-9-14(24)10-8-13)25-15-11-27(4)22(32)28(5)19(15)30/h7-12,16,22,25,32H,6H2,1-5H3
InChIKeyCBBYFEXDIOSPOO-UHFFFAOYSA-N
XLogP3.26
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.85
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate (CID 134186761) is ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate is CCOC(=O)c1nc(Br)n(C(C)C)c1C(NC1=CN(C)C(O)N(C)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate?
The InChIKey is CBBYFEXDIOSPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClN5O4/c1-6-33-20(31)17-18(29(12(2)3)21(23)26-17)16(13-7-9-14(24)10-8-13)25-15-11-27(4)22(32)28(5)19(15)30/h7-12,16,22,25,32H,6H2,1-5H3.
What are the key properties of ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate?
ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate has a molecular weight of 540.85 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 134186761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).