2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid

C23H23ClN4O3 — CID 67108650

IUPAC2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(CCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C23H23ClN4O3/c1-28(2)22-17(13-21(29)30)14-25-20(27-22)12-5-15-3-10-19(11-4-15)26-23(31)16-6-8-18(24)9-7-16/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyKPFOYVZZUWUFGY-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.86
Rot. Bonds8

About 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid

2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 67108650) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID67108650
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(CCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C23H23ClN4O3/c1-28(2)22-17(13-21(29)30)14-25-20(27-22)12-5-15-3-10-19(11-4-15)26-23(31)16-6-8-18(24)9-7-16/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyKPFOYVZZUWUFGY-UHFFFAOYSA-N
XLogP3.86
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)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

Related Compounds

2-[4-[ethenyl(methyl)amino]-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 67679382
2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158789018
2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 58349358
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59622994
2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 68644705
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
CID 142959772
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
N-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109159015
2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158331148
N-(4-chlorophenyl)-4-(iodomethyl)benzamide
CID 147537522
3-[4-[(6-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 81368393

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid (CID 67108650) is 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid is CN(C)c1nc(CCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is KPFOYVZZUWUFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-28(2)22-17(13-21(29)30)14-25-20(27-22)12-5-15-3-10-19(11-4-15)26-23(31)16-6-8-18(24)9-7-16/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 438.92 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 67108650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).