methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21BrN2O5 — CID 1335604

IUPACmethyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C17H21BrN2O5/c1-5-24-12-8-10(7-11(18)15(12)25-6-2)14-13(16(21)23-4)9(3)19-17(22)20-14/h7-8,14H,5-6H2,1-4H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyHJBGCVVLMHKAPH-AWEZNQCLSA-N
MW413.27 g/mol
LogP3.05
Rot. Bonds6

About methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1335604) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1335604
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Namemethyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C17H21BrN2O5/c1-5-24-12-8-10(7-11(18)15(12)25-6-2)14-13(16(21)23-4)9(3)19-17(22)20-14/h7-8,14H,5-6H2,1-4H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyHJBGCVVLMHKAPH-AWEZNQCLSA-N
XLogP3.05
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
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-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847200
methyl (4R)-4-(3-chloro-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7462431
methyl (4S)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1329184
methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366190
methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847522
methyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 981709
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846373
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753
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 (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1335604) is methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCC.
What is the InChIKey of methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HJBGCVVLMHKAPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-5-24-12-8-10(7-11(18)15(12)25-6-2)14-13(16(21)23-4)9(3)19-17(22)20-14/h7-8,14H,5-6H2,1-4H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1335604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).