methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H19BrN2O5 — CID 1043931

IUPACmethyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C16H19BrN2O5/c1-8-13(15(20)24-5)14(18-16(21)19(8)2)9-6-12(23-4)10(17)7-11(9)22-3/h6-7,14H,1-5H3,(H,18,21)/t14-/m0/s1
InChIKeyYINBWJOIYPWKCU-AWEZNQCLSA-N
MW399.24 g/mol
LogP2.61
Rot. Bonds4

About methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1043931) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1043931
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Namemethyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C16H19BrN2O5/c1-8-13(15(20)24-5)14(18-16(21)19(8)2)9-6-12(23-4)10(17)7-11(9)22-3/h6-7,14H,1-5H3,(H,18,21)/t14-/m0/s1
InChIKeyYINBWJOIYPWKCU-AWEZNQCLSA-N
XLogP2.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 752610
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
methyl (6R)-6-(2-bromo-5-ethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1020357
methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348
methyl 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 603381
methyl 6-[2-[[2-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235456
ethyl 6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855342
methyl (6R)-6-(5-bromofuran-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2277715
methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
ethyl 6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2965950
ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1262396

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1043931) is methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(OC)c(Br)cc1OC.
What is the InChIKey of methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YINBWJOIYPWKCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-8-13(15(20)24-5)14(18-16(21)19(8)2)9-6-12(23-4)10(17)7-11(9)22-3/h6-7,14H,1-5H3,(H,18,21)/t14-/m0/s1.
What are the key properties of methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 399.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(4-bromo-2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1043931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).