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2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid

C19H18ClN3O3S — CID 143331621

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

IUPAC2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(Cl)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CO
InChIInChI=1S/C19H18ClN3O3S/c1-2-14-13(10-24)18(23-19(22-14)15-7-8-16(20)27-15)21-12-5-3-11(4-6-12)9-17(25)26/h3-8,24H,2,9-10H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyPSOWAXYNGFJCSV-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.28
Rot. Bonds7

About 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 143331621) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID143331621
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(Cl)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CO
InChIInChI=1S/C19H18ClN3O3S/c1-2-14-13(10-24)18(23-19(22-14)15-7-8-16(20)27-15)21-12-5-3-11(4-6-12)9-17(25)26/h3-8,24H,2,9-10H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyPSOWAXYNGFJCSV-UHFFFAOYSA-N
XLogP4.28
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid (CID 143331621) is 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid is CCc1nc(-c2ccc(Cl)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CO.
What is the InChIKey of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is PSOWAXYNGFJCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-2-14-13(10-24)18(23-19(22-14)15-7-8-16(20)27-15)21-12-5-3-11(4-6-12)9-17(25)26/h3-8,24H,2,9-10H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 403.89 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 143331621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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