1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one

C19H19BrCl2N2O2 — CID 10161539

IUPAC1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one
SMILESO=C1N(Cc2ccc(Cl)cc2Cl)CC(CCO)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrCl2N2O2/c20-15-2-5-17(6-3-15)24-11-13(7-8-25)10-23(19(24)26)12-14-1-4-16(21)9-18(14)22/h1-6,9,13,25H,7-8,10-12H2
InChIKeyVQSJVCXMPCUENY-UHFFFAOYSA-N
MW458.18 g/mol
LogP5.20
Rot. Bonds5

About 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one

1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one (PubChem CID 10161539) has the molecular formula C19H19BrCl2N2O2 and a molecular weight of 458.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one
PubChem CID10161539
Molecular FormulaC19H19BrCl2N2O2
Molecular Weight458.18 g/mol
Exact Mass456.00
IUPAC Name1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one
SMILESO=C1N(Cc2ccc(Cl)cc2Cl)CC(CCO)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrCl2N2O2/c20-15-2-5-17(6-3-15)24-11-13(7-8-25)10-23(19(24)26)12-14-1-4-16(21)9-18(14)22/h1-6,9,13,25H,7-8,10-12H2
InChIKeyVQSJVCXMPCUENY-UHFFFAOYSA-N
XLogP5.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one (CID 10161539) is 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one is O=C1N(Cc2ccc(Cl)cc2Cl)CC(CCO)CN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one?
The InChIKey is VQSJVCXMPCUENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O2/c20-15-2-5-17(6-3-15)24-11-13(7-8-25)10-23(19(24)26)12-14-1-4-16(21)9-18(14)22/h1-6,9,13,25H,7-8,10-12H2.
What are the key properties of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one?
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one has a molecular weight of 458.18 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 10161539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).