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

C20H17BrN2OS — CID 92698001

IUPAC2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1[C@@H]1CC(c2cccs2)=N[C@@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C20H17BrN2OS/c21-14-9-7-13(8-10-14)20-22-16(15-4-1-2-5-18(15)24)12-17(23-20)19-6-3-11-25-19/h1-11,16,20,22,24H,12H2/t16-,20-/m0/s1
InChIKeyRUVSDLFTMKWXDI-JXFKEZNVSA-N
MW413.34 g/mol
LogP5.44
Rot. Bonds3

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

2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698001) has the molecular formula C20H17BrN2OS and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID92698001
Molecular FormulaC20H17BrN2OS
Molecular Weight413.34 g/mol
Exact Mass412.02
IUPAC Name2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1[C@@H]1CC(c2cccs2)=N[C@@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C20H17BrN2OS/c21-14-9-7-13(8-10-14)20-22-16(15-4-1-2-5-18(15)24)12-17(23-20)19-6-3-11-25-19/h1-11,16,20,22,24H,12H2/t16-,20-/m0/s1
InChIKeyRUVSDLFTMKWXDI-JXFKEZNVSA-N
XLogP5.44
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698001) is 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccccc1[C@@H]1CC(c2cccs2)=N[C@@H](c2ccc(Br)cc2)N1.
What is the InChIKey of 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is RUVSDLFTMKWXDI-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H17BrN2OS/c21-14-9-7-13(8-10-14)20-22-16(15-4-1-2-5-18(15)24)12-17(23-20)19-6-3-11-25-19/h1-11,16,20,22,24H,12H2/t16-,20-/m0/s1.
What are the key properties of 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 413.34 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2-(4-bromophenyl)-4-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).