2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid

C17H15N3O3S — CID 59468537

IUPAC2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccnc(Nc3cccc(CO)c3)n2)s1
InChIInChI=1S/C17H15N3O3S/c21-10-11-2-1-3-12(8-11)19-17-18-7-6-14(20-17)15-5-4-13(24-15)9-16(22)23/h1-8,21H,9-10H2,(H,22,23)(H,18,19,20)
InChIKeyCQPJXENCQZWNDA-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.07
Rot. Bonds6

About 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid

2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid (PubChem CID 59468537) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
PubChem CID59468537
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccnc(Nc3cccc(CO)c3)n2)s1
InChIInChI=1S/C17H15N3O3S/c21-10-11-2-1-3-12(8-11)19-17-18-7-6-14(20-17)15-5-4-13(24-15)9-16(22)23/h1-8,21H,9-10H2,(H,22,23)(H,18,19,20)
InChIKeyCQPJXENCQZWNDA-UHFFFAOYSA-N
XLogP3.07
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-ethylthiophen-2-yl)-N-phenylpyrimidin-2-amine
CID 104609503
N-(3-methylphenyl)-4-[5-(2-thiophen-2-ylethyl)thiophen-2-yl]pyrimidin-2-amine
CID 123510156
[3-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanol
CID 122429884
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
CID 59468621
1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-4-phenylbutan-1-one
CID 59607428
2-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]acetic acid
CID 59588134
[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
CID 66931137
4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 59468418
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 59468538
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 59777022
ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
CID 143454119
[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol
CID 66931162

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid (CID 59468537) is 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(-c2ccnc(Nc3cccc(CO)c3)n2)s1.
What is the InChIKey of 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?
The InChIKey is CQPJXENCQZWNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-10-11-2-1-3-12(8-11)19-17-18-7-6-14(20-17)15-5-4-13(24-15)9-16(22)23/h1-8,21H,9-10H2,(H,22,23)(H,18,19,20).
What are the key properties of 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?
2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 59468537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).