3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid

C17H19N3O4 — CID 125165387

IUPAC3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2cc([C@H]3CCOC3)ncn2)c1
InChIInChI=1S/C17H19N3O4/c21-17(22)12-2-1-3-14(8-12)24-7-5-18-16-9-15(19-11-20-16)13-4-6-23-10-13/h1-3,8-9,11,13H,4-7,10H2,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyHZRXQKANGDXQPI-ZDUSSCGKSA-N
MW329.36 g/mol
LogP2.17
Rot. Bonds7

About 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid

3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid (PubChem CID 125165387) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid
PubChem CID125165387
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2cc([C@H]3CCOC3)ncn2)c1
InChIInChI=1S/C17H19N3O4/c21-17(22)12-2-1-3-14(8-12)24-7-5-18-16-9-15(19-11-20-16)13-4-6-23-10-13/h1-3,8-9,11,13H,4-7,10H2,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyHZRXQKANGDXQPI-ZDUSSCGKSA-N
XLogP2.17
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid
CID 118770286
N-[2-(4-fluorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 119067292
4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid
CID 118770776
N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 119065142
2-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethanol
CID 126848755
6-[(3S)-oxolan-3-yl]-N-(3-phenylpropyl)pyrimidin-4-amine
CID 126447609
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
2-[(3S)-oxolan-3-yl]pyridine-4-carboxylic acid
CID 99934799
N'-[6-(oxolan-3-yl)pyrimidin-4-yl]propane-1,3-diamine
CID 126848768
N'-[6-(oxolan-3-yl)pyrimidin-4-yl]-N-pyridin-3-ylpropane-1,3-diamine
CID 119074868
N-(oxan-4-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126444261
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid (CID 125165387) is 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCNc2cc([C@H]3CCOC3)ncn2)c1.
What is the InChIKey of 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid?
The InChIKey is HZRXQKANGDXQPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-17(22)12-2-1-3-14(8-12)24-7-5-18-16-9-15(19-11-20-16)13-4-6-23-10-13/h1-3,8-9,11,13H,4-7,10H2,(H,21,22)(H,18,19,20)/t13-/m0/s1.
What are the key properties of 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid?
3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 125165387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).