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

C24H22ClFN2O — CID 20970451

IUPAC2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCc1ccc(C2=NC(c3c(F)cccc3Cl)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H22ClFN2O/c1-2-15-10-12-16(13-11-15)20-14-21(17-6-3-4-9-22(17)29)28-24(27-20)23-18(25)7-5-8-19(23)26/h3-13,21,24,28-29H,2,14H2,1H3
InChIKeyHEIBRELEGVDSIE-UHFFFAOYSA-N
MW408.90 g/mol
LogP5.97
Rot. Bonds4

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

2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970451) has the molecular formula C24H22ClFN2O and a molecular weight of 408.90 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970451
Molecular FormulaC24H22ClFN2O
Molecular Weight408.90 g/mol
Exact Mass408.14
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCc1ccc(C2=NC(c3c(F)cccc3Cl)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H22ClFN2O/c1-2-15-10-12-16(13-11-15)20-14-21(17-6-3-4-9-22(17)29)28-24(27-20)23-18(25)7-5-8-19(23)26/h3-13,21,24,28-29H,2,14H2,1H3
InChIKeyHEIBRELEGVDSIE-UHFFFAOYSA-N
XLogP5.97
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 55.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970451) is 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCc1ccc(C2=NC(c3c(F)cccc3Cl)NC(c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is HEIBRELEGVDSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O/c1-2-15-10-12-16(13-11-15)20-14-21(17-6-3-4-9-22(17)29)28-24(27-20)23-18(25)7-5-8-19(23)26/h3-13,21,24,28-29H,2,14H2,1H3.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 408.90 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).