2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C₇₃H₇₁ClFN₁₃O₉ — CID 158805419

About 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158805419) has the molecular formula C₇₃H₇₁ClFN₁₃O₉ and a molecular weight of 1328.90 g/mol. Its IUPAC name is 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 158805419
• Molecular Formula: C₇₃H₇₁ClFN₁₃O₉
• Molecular Weight: 1328.90 g/mol
• Exact Mass: 1327.52
• IUPAC Name: 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CC(c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc1N1CCCC1
• InChI: InChI=1S/C27H25N5O3.C23H23ClN4O3.C23H23FN4O3/c33-25(34)16-20-17-28-24(31-26(20)32-13-3-4-14-32)15-18-7-10-21(11-8-18)29-27(35)23-12-9-19-5-1-2-6-22(19)30-23;2*1-14(21-25-13-17(12-20(29)30)22(27-21)28(2)3)15-6-10-19(11-7-15)26-23(31)16-4-8-18(24)9-5-16/h1-2,5-12,17H,3-4,13-16H2,(H,29,35)(H,33,34);2*4-11,13-14H,12H2,1-3H3,(H,26,31)(H,29,30)
• InChIKey: ITZZSYDBEJJLEB-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 299.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1328.90
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158805419) is 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CC(c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc1N1CCCC1.

What is the InChIKey of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is ITZZSYDBEJJLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3.C23H23ClN4O3.C23H23FN4O3/c33-25(34)16-20-17-28-24(31-26(20)32-13-3-4-14-32)15-18-7-10-21(11-8-18)29-27(35)23-12-9-19-5-1-2-6-22(19)30-23;2*1-14(21-25-13-17(12-20(29)30)22(27-21)28(2)3)15-6-10-19(11-7-15)26-23(31)16-4-8-18(24)9-5-16/h1-2,5-12,17H,3-4,13-16H2,(H,29,35)(H,33,34);2*4-11,13-14H,12H2,1-3H3,(H,26,31)(H,29,30).

What are the key properties of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1328.90 g/mol, XLogP of 12.04, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158805419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158805419 — identifiers, structure, computed properties (public domain)

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