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

C19H19BrCl2N2O2 — CID 20601090

IUPAC1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one
SMILESCCC1(O)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H19BrCl2N2O2/c1-2-19(26)11-23(10-13-3-6-15(21)9-17(13)22)18(25)24(12-19)16-7-4-14(20)5-8-16/h3-9,26H,2,10-12H2,1H3
InChIKeyDPKSYQIVPAKWHE-UHFFFAOYSA-N
MW458.18 g/mol
LogP5.34
Rot. Bonds4

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

1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one (PubChem CID 20601090) 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-ethyl-5-hydroxy-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one
PubChem CID20601090
Molecular FormulaC19H19BrCl2N2O2
Molecular Weight458.18 g/mol
Exact Mass456.00
IUPAC Name1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one
SMILESCCC1(O)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H19BrCl2N2O2/c1-2-19(26)11-23(10-13-3-6-15(21)9-17(13)22)18(25)24(12-19)16-7-4-14(20)5-8-16/h3-9,26H,2,10-12H2,1H3
InChIKeyDPKSYQIVPAKWHE-UHFFFAOYSA-N
XLogP5.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one
CID 10161539
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene
CID 142078816
2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601176
2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601233
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601151
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601168
2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601229
2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768536
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601155
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
CID 170115086
1-[(2,4-dichlorophenyl)methyl]-2,5-diethyl-2,5-dimethylpiperazine
CID 64850040
2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601235

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one (CID 20601090) is 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one is CCC1(O)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one?
The InChIKey is DPKSYQIVPAKWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O2/c1-2-19(26)11-23(10-13-3-6-15(21)9-17(13)22)18(25)24(12-19)16-7-4-14(20)5-8-16/h3-9,26H,2,10-12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one?
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one has a molecular weight of 458.18 g/mol, XLogP of 5.34, 4 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-ethyl-5-hydroxy-1,3-diazinan-2-one is sourced from PubChem (CID 20601090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).