2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C22H18Br2N2O — CID 94485764

IUPAC2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C22H18Br2N2O/c23-16-10-8-14(9-11-16)22-25-19(15-4-3-5-17(24)12-15)13-20(26-22)18-6-1-2-7-21(18)27/h1-12,20,22,26-27H,13H2/t20-,22+/m1/s1
InChIKeyLZMUTHATKZQRMT-IRLDBZIGSA-N
MW486.21 g/mol
LogP6.14
Rot. Bonds3

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

2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485764) has the molecular formula C22H18Br2N2O and a molecular weight of 486.21 g/mol. Its IUPAC name is 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID94485764
Molecular FormulaC22H18Br2N2O
Molecular Weight486.21 g/mol
Exact Mass483.98
IUPAC Name2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C22H18Br2N2O/c23-16-10-8-14(9-11-16)22-25-19(15-4-3-5-17(24)12-15)13-20(26-22)18-6-1-2-7-21(18)27/h1-12,20,22,26-27H,13H2/t20-,22+/m1/s1
InChIKeyLZMUTHATKZQRMT-IRLDBZIGSA-N
XLogP6.14
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.21
LogP ≤ 56.14
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-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485764) is 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccccc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1.
What is the InChIKey of 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is LZMUTHATKZQRMT-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H18Br2N2O/c23-16-10-8-14(9-11-16)22-25-19(15-4-3-5-17(24)12-15)13-20(26-22)18-6-1-2-7-21(18)27/h1-12,20,22,26-27H,13H2/t20-,22+/m1/s1.
What are the key properties of 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 486.21 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).