2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid

C27H27N3O2S — CID 58774997

About 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58774997) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
• PubChem CID: 58774997
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
• SMILES: CCc1c(C)nc(-c2ccc(CCc3ccccc3)s2)nc1Nc1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C27H27N3O2S/c1-3-23-18(2)28-27(24-16-15-22(33-24)14-11-19-7-5-4-6-8-19)30-26(23)29-21-12-9-20(10-13-21)17-25(31)32/h4-10,12-13,15-16H,3,11,14,17H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: FDUDIRJANLVRKD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 58774997) is 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(CCc3ccccc3)s2)nc1Nc1ccc(CC(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?

The InChIKey is FDUDIRJANLVRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-3-23-18(2)28-27(24-16-15-22(33-24)14-11-19-7-5-4-6-8-19)30-26(23)29-21-12-9-20(10-13-21)17-25(31)32/h4-10,12-13,15-16H,3,11,14,17H2,1-2H3,(H,31,32)(H,28,29,30).

What are the key properties of 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?

2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 457.60 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58774997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).