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

C17H20N4O4 — CID 118770286

IUPAC3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid
SMILESNc1nc(NCCOc2cccc(C(=O)O)c2)cc(C2CCOC2)n1
InChIInChI=1S/C17H20N4O4/c18-17-20-14(12-4-6-24-10-12)9-15(21-17)19-5-7-25-13-3-1-2-11(8-13)16(22)23/h1-3,8-9,12H,4-7,10H2,(H,22,23)(H3,18,19,20,21)
InChIKeyVKIUCMMEHGDUJI-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.75
Rot. Bonds7

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

3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid (PubChem CID 118770286) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid
PubChem CID118770286
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid
SMILESNc1nc(NCCOc2cccc(C(=O)O)c2)cc(C2CCOC2)n1
InChIInChI=1S/C17H20N4O4/c18-17-20-14(12-4-6-24-10-12)9-15(21-17)19-5-7-25-13-3-1-2-11(8-13)16(22)23/h1-3,8-9,12H,4-7,10H2,(H,22,23)(H3,18,19,20,21)
InChIKeyVKIUCMMEHGDUJI-UHFFFAOYSA-N
XLogP1.75
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid
CID 125165387
4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126424254
4-N-[(4-methoxyphenyl)methyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126439514
4-N-[(4-methoxyphenyl)methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126439515
4-N-(3-morpholin-4-ylpropyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126423060
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126437019
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine
CID 126430353
6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 126430229
2-[(3S)-oxolan-3-yl]pyridine-4-carboxylic acid
CID 99934799

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid (CID 118770286) is 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid is Nc1nc(NCCOc2cccc(C(=O)O)c2)cc(C2CCOC2)n1.
What is the InChIKey of 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid?
The InChIKey is VKIUCMMEHGDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c18-17-20-14(12-4-6-24-10-12)9-15(21-17)19-5-7-25-13-3-1-2-11(8-13)16(22)23/h1-3,8-9,12H,4-7,10H2,(H,22,23)(H3,18,19,20,21).
What are the key properties of 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid?
3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-amino-6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 118770286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).