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2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid

C27H27N3O2S — CID 58775358

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(Cc3ccccc3)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C27H27N3O2S/c1-3-22-23(4-2)29-27(24-15-14-21(33-24)16-18-8-6-5-7-9-18)30-26(22)28-20-12-10-19(11-13-20)17-25(31)32/h5-15H,3-4,16-17H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyZSRRNOXSDCRVDR-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.29
Rot. Bonds9

About 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775358) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775358
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(Cc3ccccc3)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C27H27N3O2S/c1-3-22-23(4-2)29-27(24-15-14-21(33-24)16-18-8-6-5-7-9-18)30-26(22)28-20-12-10-19(11-13-20)17-25(31)32/h5-15H,3-4,16-17H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyZSRRNOXSDCRVDR-UHFFFAOYSA-N
XLogP6.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775358) is 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1nc(-c2ccc(Cc3ccccc3)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC.
What is the InChIKey of 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is ZSRRNOXSDCRVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-3-22-23(4-2)29-27(24-15-14-21(33-24)16-18-8-6-5-7-9-18)30-26(22)28-20-12-10-19(11-13-20)17-25(31)32/h5-15H,3-4,16-17H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 457.60 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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