2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C23H21ClN2O — CID 20970442

IUPAC2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(c3cccc(Cl)c3)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C23H21ClN2O/c1-15-9-11-16(12-10-15)20-14-21(19-7-2-3-8-22(19)27)26-23(25-20)17-5-4-6-18(24)13-17/h2-13,21,23,26-27H,14H2,1H3
InChIKeyNNYZZKFBMMEYRT-UHFFFAOYSA-N
MW376.89 g/mol
LogP5.58
Rot. Bonds3

About 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970442) has the molecular formula C23H21ClN2O and a molecular weight of 376.89 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970442
Molecular FormulaC23H21ClN2O
Molecular Weight376.89 g/mol
Exact Mass376.13
IUPAC Name2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(c3cccc(Cl)c3)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C23H21ClN2O/c1-15-9-11-16(12-10-15)20-14-21(19-7-2-3-8-22(19)27)26-23(25-20)17-5-4-6-18(24)13-17/h2-13,21,23,26-27H,14H2,1H3
InChIKeyNNYZZKFBMMEYRT-UHFFFAOYSA-N
XLogP5.58
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.89
LogP ≤ 55.58
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-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970442) is 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=NC(c3cccc(Cl)c3)NC(c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is NNYZZKFBMMEYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O/c1-15-9-11-16(12-10-15)20-14-21(19-7-2-3-8-22(19)27)26-23(25-20)17-5-4-6-18(24)13-17/h2-13,21,23,26-27H,14H2,1H3.
What are the key properties of 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 376.89 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).