2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol

C23H22FN2O2+ — CID 7336211

IUPAC2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
SMILESCOc1ccc(C2=N[C@H](c3ccc(F)cc3)[NH2+][C@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C23H21FN2O2/c1-28-18-12-8-15(9-13-18)20-14-21(19-4-2-3-5-22(19)27)26-23(25-20)16-6-10-17(24)11-7-16/h2-13,21,23,26-27H,14H2,1H3/p+1/t21-,23-/m0/s1
InChIKeyXBGZCNYTTMYKJR-GMAHTHKFSA-O
MW377.44 g/mol
LogP3.74
Rot. Bonds4

About 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol

2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol (PubChem CID 7336211) has the molecular formula C23H22FN2O2+ and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol.

Molecular Properties

Compound Name2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
PubChem CID7336211
Molecular FormulaC23H22FN2O2+
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
SMILESCOc1ccc(C2=N[C@H](c3ccc(F)cc3)[NH2+][C@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C23H21FN2O2/c1-28-18-12-8-15(9-13-18)20-14-21(19-4-2-3-5-22(19)27)26-23(25-20)16-6-10-17(24)11-7-16/h2-13,21,23,26-27H,14H2,1H3/p+1/t21-,23-/m0/s1
InChIKeyXBGZCNYTTMYKJR-GMAHTHKFSA-O
XLogP3.74
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336221
2-[(2S,6S)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336220
2-[(2S,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7308988
2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486289
2-[(2R,6R)-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485500
2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7462247
2-[2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 15996987
2-[4-(4-methoxyphenyl)-2-thiophen-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 23603272
2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485497
2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 10612032
4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698221
2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970449

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
The IUPAC name of 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol (CID 7336211) is 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol.
What is the SMILES notation for 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
The canonical SMILES for 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol is COc1ccc(C2=N[C@H](c3ccc(F)cc3)[NH2+][C@H](c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
The InChIKey is XBGZCNYTTMYKJR-GMAHTHKFSA-O. The full InChI is InChI=1S/C23H21FN2O2/c1-28-18-12-8-15(9-13-18)20-14-21(19-4-2-3-5-22(19)27)26-23(25-20)16-6-10-17(24)11-7-16/h2-13,21,23,26-27H,14H2,1H3/p+1/t21-,23-/m0/s1.
What are the key properties of 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol has a molecular weight of 377.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol is sourced from PubChem (CID 7336211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).