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

C22H19ClF2N4O3 — CID 11317152

IUPAC2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H19ClF2N4O3/c1-29(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/h3-8,10H,9,11H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyPICHTDWCXIURKN-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.94
Rot. Bonds7

About 2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)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 11317152) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 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-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID11317152
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H19ClF2N4O3/c1-29(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/h3-8,10H,9,11H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyPICHTDWCXIURKN-UHFFFAOYSA-N
XLogP3.94
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid (CID 11317152) is 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-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 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)c3ccc(F)c(F)c3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is PICHTDWCXIURKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-29(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/h3-8,10H,9,11H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)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 460.87 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11317152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).