2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate

C39H38Br2Cl2N4O6 — CID 158768720

IUPAC2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccccc2Cl)C(=O)N(c2ccc(Br)cc2)C1.O=C(O)CC1CN(Cc2ccccc2Cl)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H20BrClN2O3.C19H18BrClN2O3/c1-27-19(25)10-14-11-23(13-15-4-2-3-5-18(15)22)20(26)24(12-14)17-8-6-16(21)7-9-17;20-15-5-7-16(8-6-15)23-11-13(9-18(24)25)10-22(19(23)26)12-14-3-1-2-4-17(14)21/h2-9,14H,10-13H2,1H3;1-8,13H,9-12H2,(H,24,25)
InChIKeyIPPAULOKFJKDOI-UHFFFAOYSA-N
MW889.47 g/mol
LogP9.36
Rot. Bonds10

About 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate

2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate (PubChem CID 158768720) has the molecular formula C39H38Br2Cl2N4O6 and a molecular weight of 889.47 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate
PubChem CID158768720
Molecular FormulaC39H38Br2Cl2N4O6
Molecular Weight889.47 g/mol
Exact Mass886.05
IUPAC Name2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccccc2Cl)C(=O)N(c2ccc(Br)cc2)C1.O=C(O)CC1CN(Cc2ccccc2Cl)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H20BrClN2O3.C19H18BrClN2O3/c1-27-19(25)10-14-11-23(13-15-4-2-3-5-18(15)22)20(26)24(12-14)17-8-6-16(21)7-9-17;20-15-5-7-16(8-6-15)23-11-13(9-18(24)25)10-22(19(23)26)12-14-3-1-2-4-17(14)21/h2-9,14H,10-13H2,1H3;1-8,13H,9-12H2,(H,24,25)
InChIKeyIPPAULOKFJKDOI-UHFFFAOYSA-N
XLogP9.36
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.47
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate with MolForge

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Related Compounds

2-[1-(4-bromophenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
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2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
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2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
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2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 70033191
methyl 2-[[3-[(2,4-dichlorophenyl)methyl]-5-(2-methoxy-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzoate
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1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one
CID 10161539
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2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile
CID 20601182
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
methyl 2-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]acetate
CID 97062552
2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
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2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
CID 18768583

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate?
The IUPAC name of 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate (CID 158768720) is 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate is COC(=O)CC1CN(Cc2ccccc2Cl)C(=O)N(c2ccc(Br)cc2)C1.O=C(O)CC1CN(Cc2ccccc2Cl)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate?
The InChIKey is IPPAULOKFJKDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O3.C19H18BrClN2O3/c1-27-19(25)10-14-11-23(13-15-4-2-3-5-18(15)22)20(26)24(12-14)17-8-6-16(21)7-9-17;20-15-5-7-16(8-6-15)23-11-13(9-18(24)25)10-22(19(23)26)12-14-3-1-2-4-17(14)21/h2-9,14H,10-13H2,1H3;1-8,13H,9-12H2,(H,24,25).
What are the key properties of 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate?
2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate has a molecular weight of 889.47 g/mol, XLogP of 9.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate is sourced from PubChem (CID 158768720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).