methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate

C21H20BrN3O3S — CID 59682999

IUPACmethyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)C1CN=C2N(C1)C(=S)NC2(c1ccc(OC)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O3S/c1-27-17-8-6-14(7-9-17)21(15-4-3-5-16(22)10-15)19-23-11-13(18(26)28-2)12-25(19)20(29)24-21/h3-10,13H,11-12H2,1-2H3,(H,24,29)
InChIKeyCSIFHTXAAGQRTQ-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.09
Rot. Bonds4

About methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate

methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 59682999) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate
PubChem CID59682999
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Namemethyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)C1CN=C2N(C1)C(=S)NC2(c1ccc(OC)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O3S/c1-27-17-8-6-14(7-9-17)21(15-4-3-5-16(22)10-15)19-23-11-13(18(26)28-2)12-25(19)20(29)24-21/h3-10,13H,11-12H2,1-2H3,(H,24,29)
InChIKeyCSIFHTXAAGQRTQ-UHFFFAOYSA-N
XLogP3.09
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione
CID 59683000
N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide
CID 59682985
8-(3-bromophenyl)-8-[4-(difluoromethoxy)phenyl]spiro[4,7-dihydro-2H-imidazo[1,5-a]pyrimidine-3,3'-oxetane]-6-thione
CID 59837913
[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
CID 59671736
(8R)-8-(3-bromophenyl)-8-(4-methoxyphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 129386819
N-[(3-bromophenyl)methyl]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55576899
1-(3-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 134002168
(4S)-4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111546
4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866257
1-(3-bromophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215717
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide
CID 163886305

Frequently Asked Questions

What is the IUPAC name of methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate (CID 59682999) is methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate is COC(=O)C1CN=C2N(C1)C(=S)NC2(c1ccc(OC)cc1)c1cccc(Br)c1.
What is the InChIKey of methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CSIFHTXAAGQRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-27-17-8-6-14(7-9-17)21(15-4-3-5-16(22)10-15)19-23-11-13(18(26)28-2)12-25(19)20(29)24-21/h3-10,13H,11-12H2,1-2H3,(H,24,29).
What are the key properties of methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate?
methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 474.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 59682999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).