2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C25H22ClF3N4O3 — CID 59514537

About 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514537) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 59514537
• Molecular Formula: C25H22ClF3N4O3
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O
• InChI: InChI=1S/C25H22ClF3N4O3/c1-33(2)24-19(14-22(35)36)23(26)31-20(32-24)13-16-5-10-18(11-6-16)30-21(34)12-7-15-3-8-17(9-4-15)25(27,28)29/h3-12H,13-14H2,1-2H3,(H,30,34)(H,35,36)/b12-7+
• InChIKey: GXEGQYKXZNBWMG-KPKJPENVSA-N
• XLogP: 5.08
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 59514537) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O.

What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is GXEGQYKXZNBWMG-KPKJPENVSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c1-33(2)24-19(14-22(35)36)23(26)31-20(32-24)13-16-5-10-18(11-6-16)30-21(34)12-7-15-3-8-17(9-4-15)25(27,28)29/h3-12H,13-14H2,1-2H3,(H,30,34)(H,35,36)/b12-7+.

What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[4-chloro-6-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 518.92 g/mol, XLogP of 5.08, 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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).