4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid

C23H21Cl2F2N3O6S — CID 87680679

IUPAC4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C(F)(F)CC(=O)O)S(=O)(=O)O)c2)n1
InChIInChI=1S/C23H21Cl2F2N3O6S/c1-36-22-29-18(11-19(30-22)28-8-7-13-5-6-16(24)10-17(13)25)14-3-2-4-15(9-14)21(37(33,34)35)23(26,27)12-20(31)32/h2-6,9-11,21H,7-8,12H2,1H3,(H,31,32)(H,28,29,30)(H,33,34,35)
InChIKeyYKHDOKDBPWGUQZ-UHFFFAOYSA-N
MW576.41 g/mol
LogP5.15
Rot. Bonds11

About 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid

4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid (PubChem CID 87680679) has the molecular formula C23H21Cl2F2N3O6S and a molecular weight of 576.41 g/mol. Its IUPAC name is 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid.

Molecular Properties

Compound Name4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid
PubChem CID87680679
Molecular FormulaC23H21Cl2F2N3O6S
Molecular Weight576.41 g/mol
Exact Mass575.05
IUPAC Name4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C(F)(F)CC(=O)O)S(=O)(=O)O)c2)n1
InChIInChI=1S/C23H21Cl2F2N3O6S/c1-36-22-29-18(11-19(30-22)28-8-7-13-5-6-16(24)10-17(13)25)14-3-2-4-15(9-14)21(37(33,34)35)23(26,27)12-20(31)32/h2-6,9-11,21H,7-8,12H2,1H3,(H,31,32)(H,28,29,30)(H,33,34,35)
InChIKeyYKHDOKDBPWGUQZ-UHFFFAOYSA-N
XLogP5.15
TPSA138.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.41
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid?
The IUPAC name of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid (CID 87680679) is 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid.
What is the SMILES notation for 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid?
The canonical SMILES for 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C(F)(F)CC(=O)O)S(=O)(=O)O)c2)n1.
What is the InChIKey of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid?
The InChIKey is YKHDOKDBPWGUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F2N3O6S/c1-36-22-29-18(11-19(30-22)28-8-7-13-5-6-16(24)10-17(13)25)14-3-2-4-15(9-14)21(37(33,34)35)23(26,27)12-20(31)32/h2-6,9-11,21H,7-8,12H2,1H3,(H,31,32)(H,28,29,30)(H,33,34,35).
What are the key properties of 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid?
4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid has a molecular weight of 576.41 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-3,3-difluoro-4-sulfobutanoic acid is sourced from PubChem (CID 87680679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).