2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol

C22H16BrCl3N2O — CID 5199823

IUPAC2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C1C=C(c2cccc(Br)c2)NC(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C22H16BrCl3N2O/c23-13-3-1-2-12(8-13)19-11-20(17-9-14(24)5-7-21(17)29)28-22(27-19)16-6-4-15(25)10-18(16)26/h1-11,20,22,27-29H
InChIKeyNWPIIJHUEMEWDR-UHFFFAOYSA-N
MW510.65 g/mol
LogP7.09
Rot. Bonds3

About 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol

2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol (PubChem CID 5199823) has the molecular formula C22H16BrCl3N2O and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol
PubChem CID5199823
Molecular FormulaC22H16BrCl3N2O
Molecular Weight510.65 g/mol
Exact Mass507.95
IUPAC Name2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C1C=C(c2cccc(Br)c2)NC(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C22H16BrCl3N2O/c23-13-3-1-2-12(8-13)19-11-20(17-9-14(24)5-7-21(17)29)28-22(27-19)16-6-4-15(25)10-18(16)26/h1-11,20,22,27-29H
InChIKeyNWPIIJHUEMEWDR-UHFFFAOYSA-N
XLogP7.09
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3687532
methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
CID 3253215
4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3554639
4-chloro-2-[2-(2-chloro-6-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4606932
4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485894
2-[6-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4660351
4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4522362
2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 5196541
2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 94486197
1,3-dichlorobenzene;2,4-dichlorophenol
CID 141496393
2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 3687545
1-bromo-3-[4-(4-chlorophenyl)phenyl]benzene
CID 71132921

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol?
The IUPAC name of 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol (CID 5199823) is 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol.
What is the SMILES notation for 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol?
The canonical SMILES for 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol is Oc1ccc(Cl)cc1C1C=C(c2cccc(Br)c2)NC(c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol?
The InChIKey is NWPIIJHUEMEWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl3N2O/c23-13-3-1-2-12(8-13)19-11-20(17-9-14(24)5-7-21(17)29)28-22(27-19)16-6-4-15(25)10-18(16)26/h1-11,20,22,27-29H.
What are the key properties of 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol?
2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol has a molecular weight of 510.65 g/mol, XLogP of 7.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol is sourced from PubChem (CID 5199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).