methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21BrN2O5 — CID 51421136

IUPACmethyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC(C)C)cc1Br
InChIInChI=1S/C17H21BrN2O5/c1-8(2)25-13-7-11(18)10(6-12(13)23-4)15-14(16(21)24-5)9(3)19-17(22)20-15/h6-8,15H,1-5H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyIIPNMJDNBGQUMH-HNNXBMFYSA-N
MW413.27 g/mol
LogP3.05
Rot. Bonds5

About methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51421136) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51421136
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Namemethyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC(C)C)cc1Br
InChIInChI=1S/C17H21BrN2O5/c1-8(2)25-13-7-11(18)10(6-12(13)23-4)15-14(16(21)24-5)9(3)19-17(22)20-15/h6-8,15H,1-5H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyIIPNMJDNBGQUMH-HNNXBMFYSA-N
XLogP3.05
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 2958371
methyl (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1017802
methyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2867495
[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
CID 1012411
propan-2-yl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843715
methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4091351
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
methyl 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103125
2-phenoxyethyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40597802
methyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 981709
propan-2-yl (4S)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1039619
propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845826

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51421136) is methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC(C)C)cc1Br.
What is the InChIKey of methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IIPNMJDNBGQUMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-8(2)25-13-7-11(18)10(6-12(13)23-4)15-14(16(21)24-5)9(3)19-17(22)20-15/h6-8,15H,1-5H3,(H2,19,20,22)/t15-/m0/s1.
What are the key properties of methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51421136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).