4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol

C23H20Cl2N2O2 — CID 3554639

IUPAC4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
SMILESCOc1ccc(C2=CC(c3cc(Cl)ccc3O)NC(c3cccc(Cl)c3)N2)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-29-18-8-5-14(6-9-18)20-13-21(19-12-17(25)7-10-22(19)28)27-23(26-20)15-3-2-4-16(24)11-15/h2-13,21,23,26-28H,1H3
InChIKeyNQBFEIAXIISGFL-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.68
Rot. Bonds4

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

4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (PubChem CID 3554639) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
PubChem CID3554639
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
SMILESCOc1ccc(C2=CC(c3cc(Cl)ccc3O)NC(c3cccc(Cl)c3)N2)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-29-18-8-5-14(6-9-18)20-13-21(19-12-17(25)7-10-22(19)28)27-23(26-20)15-3-2-4-16(24)11-15/h2-13,21,23,26-28H,1H3
InChIKeyNQBFEIAXIISGFL-UHFFFAOYSA-N
XLogP5.68
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-(2-chloro-6-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4606932
2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4603809
methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
CID 3253215
2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol
CID 5199823
4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4522362
2-ethoxy-6-[6-(4-ethylphenyl)-2-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 5187175
2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3687532
6-chloro-2-(4-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 15566168
4-chloro-2-[(2S,6S)-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485508
methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
CID 4660687
4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698073
4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970158

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
The IUPAC name of 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (CID 3554639) is 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.
What is the SMILES notation for 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
The canonical SMILES for 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is COc1ccc(C2=CC(c3cc(Cl)ccc3O)NC(c3cccc(Cl)c3)N2)cc1.
What is the InChIKey of 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
The InChIKey is NQBFEIAXIISGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c1-29-18-8-5-14(6-9-18)20-13-21(19-12-17(25)7-10-22(19)28)27-23(26-20)15-3-2-4-16(24)11-15/h2-13,21,23,26-28H,1H3.
What are the key properties of 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol has a molecular weight of 427.33 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is sourced from PubChem (CID 3554639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).