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

C23H20ClFN2O2 — CID 92698221

IUPAC4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1ccc(C2=N[C@@H](c3ccccc3F)N[C@@H](c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H20ClFN2O2/c1-29-16-9-6-14(7-10-16)20-13-21(18-12-15(24)8-11-22(18)28)27-23(26-20)17-4-2-3-5-19(17)25/h2-12,21,23,27-28H,13H2,1H3/t21-,23-/m1/s1
InChIKeyKFXUAGFVRDWBHE-FYYLOGMGSA-N
MW410.88 g/mol
LogP5.42
Rot. Bonds4

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

4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698221) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID92698221
Molecular FormulaC23H20ClFN2O2
Molecular Weight410.88 g/mol
Exact Mass410.12
IUPAC Name4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1ccc(C2=N[C@@H](c3ccccc3F)N[C@@H](c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H20ClFN2O2/c1-29-16-9-6-14(7-10-16)20-13-21(18-12-15(24)8-11-22(18)28)27-23(26-20)17-4-2-3-5-19(17)25/h2-12,21,23,27-28H,13H2,1H3/t21-,23-/m1/s1
InChIKeyKFXUAGFVRDWBHE-FYYLOGMGSA-N
XLogP5.42
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

2-[2,4-Bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 45489180
2-[2-(2-Ethoxyphenyl)-6-(4-methoxyphenyl)-2,3,4,5-tetrahydropyrimidin-4-yl]phenol
CID 15995490
4-Chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 6624625
2-[4-(4-Methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 20970455
2-[4-(1,3-Benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 70687188
2-[4-(3,4-Dimethoxyphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 16004171
1-[4-(5-Chloro-2-hydroxyphenyl)-2-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 49668177
4-Chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197681
Ethyl 4-(5-chloro-2-hydroxyphenyl)-2-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 53197682
2-[6-(4-Ethoxyphenyl)-2-(4-methoxyphenyl)-2,3,4,5-tetrahydropyrimidin-4-yl]phenol
CID 6624555
4-Chloro-2-[6-(3-methoxyphenyl)-2-(propan-2-YL)-2,3,4,5-tetrahydropyrimidin-4-YL]phenol
CID 20970279
4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol
CID 20970290

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698221) is 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=N[C@@H](c3ccccc3F)N[C@@H](c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is KFXUAGFVRDWBHE-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c1-29-16-9-6-14(7-10-16)20-13-21(18-12-15(24)8-11-22(18)28)27-23(26-20)17-4-2-3-5-19(17)25/h2-12,21,23,27-28H,13H2,1H3/t21-,23-/m1/s1.
What are the key properties of 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 410.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2S,6R)-2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).