2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid

C18H17N3O3S — CID 95926883

IUPAC2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid
SMILESCc1cccc(-c2cc(OCC(=O)O)nc(NCc3cccs3)n2)c1
InChIInChI=1S/C18H17N3O3S/c1-12-4-2-5-13(8-12)15-9-16(24-11-17(22)23)21-18(20-15)19-10-14-6-3-7-25-14/h2-9H,10-11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyOBQRWJLZEOSXAI-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.59
Rot. Bonds7

About 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid

2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid (PubChem CID 95926883) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid
PubChem CID95926883
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid
SMILESCc1cccc(-c2cc(OCC(=O)O)nc(NCc3cccs3)n2)c1
InChIInChI=1S/C18H17N3O3S/c1-12-4-2-5-13(8-12)15-9-16(24-11-17(22)23)21-18(20-15)19-10-14-6-3-7-25-14/h2-9H,10-11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyOBQRWJLZEOSXAI-UHFFFAOYSA-N
XLogP3.59
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-6-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 167018958
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 35008677
2-methoxy-4-methyl-N-(thiophen-2-ylmethyl)aniline
CID 60932472
2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide
CID 4928633
(2S)-2-(3-methylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 94821156
3-(3-methylimidazo[4,5-b]pyridin-2-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 53148873
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7826301
5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid
CID 60652928
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
6-ethoxy-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 63590573
6-methoxy-2-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80773315
[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazine
CID 23649130

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid (CID 95926883) is 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid is Cc1cccc(-c2cc(OCC(=O)O)nc(NCc3cccs3)n2)c1.
What is the InChIKey of 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid?
The InChIKey is OBQRWJLZEOSXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12-4-2-5-13(8-12)15-9-16(24-11-17(22)23)21-18(20-15)19-10-14-6-3-7-25-14/h2-9H,10-11H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid?
2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid has a molecular weight of 355.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 95926883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).