1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C17H21BrN2O3S — CID 19579103

IUPAC1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCCOc1cc(Br)c(C2NC(=S)NC(C)=C2C(C)=O)cc1OCC
InChIInChI=1S/C17H21BrN2O3S/c1-5-22-13-7-11(12(18)8-14(13)23-6-2)16-15(10(4)21)9(3)19-17(24)20-16/h7-8,16H,5-6H2,1-4H3,(H2,19,20,24)
InChIKeyCJRZRPXTEHKCPX-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 19579103) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID19579103
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC Name1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCCOc1cc(Br)c(C2NC(=S)NC(C)=C2C(C)=O)cc1OCC
InChIInChI=1S/C17H21BrN2O3S/c1-5-22-13-7-11(12(18)8-14(13)23-6-2)16-15(10(4)21)9(3)19-17(24)20-16/h7-8,16H,5-6H2,1-4H3,(H2,19,20,24)
InChIKeyCJRZRPXTEHKCPX-UHFFFAOYSA-N
XLogP3.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 19579103) is 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CCOc1cc(Br)c(C2NC(=S)NC(C)=C2C(C)=O)cc1OCC.
What is the InChIKey of 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is CJRZRPXTEHKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-5-22-13-7-11(12(18)8-14(13)23-6-2)16-15(10(4)21)9(3)19-17(24)20-16/h7-8,16H,5-6H2,1-4H3,(H2,19,20,24).
What are the key properties of 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 413.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4,5-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 19579103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).