4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol

C24H22Br2N2O2 — CID 4522362

IUPAC4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
SMILESCCOc1ccc(C2=CC(c3cc(Br)ccc3O)NC(c3ccc(Br)cc3)N2)cc1
InChIInChI=1S/C24H22Br2N2O2/c1-2-30-19-10-5-15(6-11-19)21-14-22(20-13-18(26)9-12-23(20)29)28-24(27-21)16-3-7-17(25)8-4-16/h3-14,22,24,27-29H,2H2,1H3
InChIKeyDGLRDBLEQCDZNG-UHFFFAOYSA-N
MW530.26 g/mol
LogP6.29
Rot. Bonds5

About 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol

4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (PubChem CID 4522362) has the molecular formula C24H22Br2N2O2 and a molecular weight of 530.26 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
PubChem CID4522362
Molecular FormulaC24H22Br2N2O2
Molecular Weight530.26 g/mol
Exact Mass528.00
IUPAC Name4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
SMILESCCOc1ccc(C2=CC(c3cc(Br)ccc3O)NC(c3ccc(Br)cc3)N2)cc1
InChIInChI=1S/C24H22Br2N2O2/c1-2-30-19-10-5-15(6-11-19)21-14-22(20-13-18(26)9-12-23(20)29)28-24(27-21)16-3-7-17(25)8-4-16/h3-14,22,24,27-29H,2H2,1H3
InChIKeyDGLRDBLEQCDZNG-UHFFFAOYSA-N
XLogP6.29
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.26
LogP ≤ 56.29
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

2-[6-(4-ethoxyphenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4170313
2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 3561269
4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3554639
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-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3687532
4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92697945
2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 4230358
2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 5196541
4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970198
4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168405
4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4583601
2-ethoxy-6-[6-(4-ethylphenyl)-2-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 5187175

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
The IUPAC name of 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (CID 4522362) is 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is CCOc1ccc(C2=CC(c3cc(Br)ccc3O)NC(c3ccc(Br)cc3)N2)cc1.
What is the InChIKey of 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
The InChIKey is DGLRDBLEQCDZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N2O2/c1-2-30-19-10-5-15(6-11-19)21-14-22(20-13-18(26)9-12-23(20)29)28-24(27-21)16-3-7-17(25)8-4-16/h3-14,22,24,27-29H,2H2,1H3.
What are the key properties of 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?
4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol has a molecular weight of 530.26 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is sourced from PubChem (CID 4522362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).