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

C14H14Br2N2O2S — CID 110529661

IUPAC1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCOc1c(Br)cc(C2NC(=S)NC(C)=C2C(C)=O)cc1Br
InChIInChI=1S/C14H14Br2N2O2S/c1-6-11(7(2)19)12(18-14(21)17-6)8-4-9(15)13(20-3)10(16)5-8/h4-5,12H,1-3H3,(H2,17,18,21)
InChIKeyIIUSMZBWWCWFBU-UHFFFAOYSA-N
MW434.15 g/mol
LogP3.60
Rot. Bonds3

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

1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 110529661) has the molecular formula C14H14Br2N2O2S and a molecular weight of 434.15 g/mol. Its IUPAC name is 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID110529661
Molecular FormulaC14H14Br2N2O2S
Molecular Weight434.15 g/mol
Exact Mass431.91
IUPAC Name1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCOc1c(Br)cc(C2NC(=S)NC(C)=C2C(C)=O)cc1Br
InChIInChI=1S/C14H14Br2N2O2S/c1-6-11(7(2)19)12(18-14(21)17-6)8-4-9(15)13(20-3)10(16)5-8/h4-5,12H,1-3H3,(H2,17,18,21)
InChIKeyIIUSMZBWWCWFBU-UHFFFAOYSA-N
XLogP3.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.15
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302596
ethyl (2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-methoxyphenoxy]propanoate
CID 27101059
tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27087918
1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1012482
1-[4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3389636
methyl (4S)-4-(3,5-dibromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 101427795
1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529584
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
1-[(4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 761962
4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529662
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 110529661) is 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is COc1c(Br)cc(C2NC(=S)NC(C)=C2C(C)=O)cc1Br.
What is the InChIKey of 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is IIUSMZBWWCWFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O2S/c1-6-11(7(2)19)12(18-14(21)17-6)8-4-9(15)13(20-3)10(16)5-8/h4-5,12H,1-3H3,(H2,17,18,21).
What are the key properties of 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 434.15 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 110529661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).