2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid

C66H58Cl6F2N12O9 — CID 158582719

IUPAC2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H19Cl3N4O3.C22H20Cl2N4O3.C22H19ClF2N4O3/c1-29(2)21-17(11-19(30)31)20(25)27-18(28-21)7-12-3-5-16(6-4-12)26-22(32)13-8-14(23)10-15(24)9-13;1-28(2)21-17(12-19(29)30)20(24)26-18(27-21)10-13-6-8-16(9-7-13)25-22(31)14-4-3-5-15(23)11-14;1-29(2)21-15(11-19(30)31)20(23)27-18(28-21)9-12-3-6-14(7-4-12)26-22(32)13-5-8-16(24)17(25)10-13/h3-6,8-10H,7,11H2,1-2H3,(H,26,32)(H,30,31);3-9,11H,10,12H2,1-2H3,(H,25,31)(H,29,30);3-8,10H,9,11H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyHTLJNEDHJCGIFU-UHFFFAOYSA-N
MW1413.98 g/mol
LogP13.24
Rot. Bonds21

About 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 158582719) has the molecular formula C66H58Cl6F2N12O9 and a molecular weight of 1413.98 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID158582719
Molecular FormulaC66H58Cl6F2N12O9
Molecular Weight1413.98 g/mol
Exact Mass1410.25
IUPAC Name2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H19Cl3N4O3.C22H20Cl2N4O3.C22H19ClF2N4O3/c1-29(2)21-17(11-19(30)31)20(25)27-18(28-21)7-12-3-5-16(6-4-12)26-22(32)13-8-14(23)10-15(24)9-13;1-28(2)21-17(12-19(29)30)20(24)26-18(27-21)10-13-6-8-16(9-7-13)25-22(31)14-4-3-5-15(23)11-14;1-29(2)21-15(11-19(30)31)20(23)27-18(28-21)9-12-3-6-14(7-4-12)26-22(32)13-5-8-16(24)17(25)10-13/h3-6,8-10H,7,11H2,1-2H3,(H,26,32)(H,30,31);3-9,11H,10,12H2,1-2H3,(H,25,31)(H,29,30);3-8,10H,9,11H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyHTLJNEDHJCGIFU-UHFFFAOYSA-N
XLogP13.24
TPSA286.26 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001413.98
LogP ≤ 513.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid (CID 158582719) is 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc(Cl)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is HTLJNEDHJCGIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O3.C22H20Cl2N4O3.C22H19ClF2N4O3/c1-29(2)21-17(11-19(30)31)20(25)27-18(28-21)7-12-3-5-16(6-4-12)26-22(32)13-8-14(23)10-15(24)9-13;1-28(2)21-17(12-19(29)30)20(24)26-18(27-21)10-13-6-8-16(9-7-13)25-22(31)14-4-3-5-15(23)11-14;1-29(2)21-15(11-19(30)31)20(23)27-18(28-21)9-12-3-6-14(7-4-12)26-22(32)13-5-8-16(24)17(25)10-13/h3-6,8-10H,7,11H2,1-2H3,(H,26,32)(H,30,31);3-9,11H,10,12H2,1-2H3,(H,25,31)(H,29,30);3-8,10H,9,11H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 1413.98 g/mol, XLogP of 13.24, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,5-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158582719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).