2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C23H22ClFN4O3 — CID 90181353

IUPAC2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(CF)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C23H22ClFN4O3/c1-29(2)22-18(12-20(30)31)21(24)27-19(28-22)11-14-5-9-17(10-6-14)26-23(32)16-7-3-15(13-25)4-8-16/h3-10H,11-13H2,1-2H3,(H,26,32)(H,30,31)
InChIKeySVXNRNJMJZEKKB-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.14
Rot. Bonds8

About 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 90181353) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID90181353
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(CF)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C23H22ClFN4O3/c1-29(2)22-18(12-20(30)31)21(24)27-19(28-22)11-14-5-9-17(10-6-14)26-23(32)16-7-3-15(13-25)4-8-16/h3-10H,11-13H2,1-2H3,(H,26,32)(H,30,31)
InChIKeySVXNRNJMJZEKKB-UHFFFAOYSA-N
XLogP4.14
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 90181353) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(CF)cc3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is SVXNRNJMJZEKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-29(2)22-18(12-20(30)31)21(24)27-19(28-22)11-14-5-9-17(10-6-14)26-23(32)16-7-3-15(13-25)4-8-16/h3-10H,11-13H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 456.91 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 90181353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).