6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one

C21H17BrN2O4S — CID 56926542

IUPAC6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
SMILESCOc1c(C2CC(c3ccc(Br)cc3)=NC(=S)N2)c(O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C21H17BrN2O4S/c1-10-7-15(25)19-17(28-10)9-16(26)18(20(19)27-2)14-8-13(23-21(29)24-14)11-3-5-12(22)6-4-11/h3-7,9,14,26H,8H2,1-2H3,(H,24,29)
InChIKeyLBRDOVJFBYZWGV-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.39
Rot. Bonds3

About 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one

6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one (PubChem CID 56926542) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one.

Molecular Properties

Compound Name6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
PubChem CID56926542
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
SMILESCOc1c(C2CC(c3ccc(Br)cc3)=NC(=S)N2)c(O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C21H17BrN2O4S/c1-10-7-15(25)19-17(28-10)9-16(26)18(20(19)27-2)14-8-13(23-21(29)24-14)11-3-5-12(22)6-4-11/h3-7,9,14,26H,8H2,1-2H3,(H,24,29)
InChIKeyLBRDOVJFBYZWGV-UHFFFAOYSA-N
XLogP4.39
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(2-bromo-4-methylphenyl)iminomethyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
CID 135531248
5,6-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 52918156
2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one
CID 150681279
5,7-dihydroxy-2,6-dimethylchromen-4-one
CID 5036604
5,7-dihydroxy-6-methoxy-2,8-dimethylchromen-4-one
CID 14482774
(5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]pyrrolidin-2-one
CID 162864069
2-(4-bromophenyl)-7-methoxychromen-4-one
CID 25032618
5-hydroxy-2,6-dimethylchromen-4-one
CID 170989896
(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 135894449
5-[5-(4-bromophenyl)furan-2-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
CID 10668490
benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
CID 163196715
5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]pyrrolidin-2-one
CID 71472716

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
The IUPAC name of 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one (CID 56926542) is 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one.
What is the SMILES notation for 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
The canonical SMILES for 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one is COc1c(C2CC(c3ccc(Br)cc3)=NC(=S)N2)c(O)cc2oc(C)cc(=O)c12.
What is the InChIKey of 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
The InChIKey is LBRDOVJFBYZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-10-7-15(25)19-17(28-10)9-16(26)18(20(19)27-2)14-8-13(23-21(29)24-14)11-3-5-12(22)6-4-11/h3-7,9,14,26H,8H2,1-2H3,(H,24,29).
What are the key properties of 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one has a molecular weight of 473.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromophenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-6-yl]-7-hydroxy-5-methoxy-2-methylchromen-4-one is sourced from PubChem (CID 56926542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).