2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

C21H19BrN2O2S — CID 23603267

IUPAC2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NC(c3cccs3)N2)c1O
InChIInChI=1S/C21H19BrN2O2S/c1-26-18-5-2-4-15(20(18)25)17-12-16(13-7-9-14(22)10-8-13)23-21(24-17)19-6-3-11-27-19/h2-11,17,21,24-25H,12H2,1H3
InChIKeyKXGWTCMRQLGIFB-UHFFFAOYSA-N
MW443.37 g/mol
LogP5.45
Rot. Bonds4

About 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (PubChem CID 23603267) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
PubChem CID23603267
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC Name2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NC(c3cccs3)N2)c1O
InChIInChI=1S/C21H19BrN2O2S/c1-26-18-5-2-4-15(20(18)25)17-12-16(13-7-9-14(22)10-8-13)23-21(24-17)19-6-3-11-27-19/h2-11,17,21,24-25H,12H2,1H3
InChIKeyKXGWTCMRQLGIFB-UHFFFAOYSA-N
XLogP5.45
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The IUPAC name of 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (CID 23603267) is 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The canonical SMILES for 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is COc1cccc(C2CC(c3ccc(Br)cc3)=NC(c3cccs3)N2)c1O.
What is the InChIKey of 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The InChIKey is KXGWTCMRQLGIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c1-26-18-5-2-4-15(20(18)25)17-12-16(13-7-9-14(22)10-8-13)23-21(24-17)19-6-3-11-27-19/h2-11,17,21,24-25H,12H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol has a molecular weight of 443.37 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is sourced from PubChem (CID 23603267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).