2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid

C13H15N3O3S — CID 115284507

IUPAC2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCCCOc1cc(NC(C(=O)O)c2cccs2)ncn1
InChIInChI=1S/C13H15N3O3S/c1-2-5-19-11-7-10(14-8-15-11)16-12(13(17)18)9-4-3-6-20-9/h3-4,6-8,12H,2,5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyTWTHOYMWWIXPIV-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.56
Rot. Bonds7

About 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid

2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284507) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115284507
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCCCOc1cc(NC(C(=O)O)c2cccs2)ncn1
InChIInChI=1S/C13H15N3O3S/c1-2-5-19-11-7-10(14-8-15-11)16-12(13(17)18)9-4-3-6-20-9/h3-4,6-8,12H,2,5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyTWTHOYMWWIXPIV-UHFFFAOYSA-N
XLogP2.56
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-propoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115974224
1-phenyl-N-(6-propoxypyrimidin-4-yl)ethane-1,2-diamine
CID 66334028
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802
6-propoxy-N-[1-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 66328037
2-[(3-ethoxycarbonyl-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
CID 115284414
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
6-N-propyl-4-N-(1-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 80781949
6-butoxy-N-(1-phenylethyl)pyrimidin-4-amine
CID 82453611
6-N-ethyl-4-N-(1-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 80781298
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363
2-[(6-methoxypyrimidin-4-yl)amino]butanoic acid
CID 66318731
3-methoxy-2-N-(6-propoxypyrimidin-4-yl)propane-1,2-diamine
CID 114154931

Frequently Asked Questions

What is the IUPAC name of 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid (CID 115284507) is 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid is CCCOc1cc(NC(C(=O)O)c2cccs2)ncn1.
What is the InChIKey of 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is TWTHOYMWWIXPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-5-19-11-7-10(14-8-15-11)16-12(13(17)18)9-4-3-6-20-9/h3-4,6-8,12H,2,5H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid?
2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 293.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).