4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline

C12H11N5O3 — CID 141350603

IUPAC4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline
SMILESCOc1cc(Oc2nnc3cncn(O)c2-3)ccc1N
InChIInChI=1S/C12H11N5O3/c1-19-10-4-7(2-3-8(10)13)20-12-11-9(15-16-12)5-14-6-17(11)18/h2-6,18H,13H2,1H3
InChIKeyJMSHTXXXZRONRD-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.40
Rot. Bonds3

About 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline

4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline (PubChem CID 141350603) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline.

Molecular Properties

Compound Name4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline
PubChem CID141350603
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline
SMILESCOc1cc(Oc2nnc3cncn(O)c2-3)ccc1N
InChIInChI=1S/C12H11N5O3/c1-19-10-4-7(2-3-8(10)13)20-12-11-9(15-16-12)5-14-6-17(11)18/h2-6,18H,13H2,1H3
InChIKeyJMSHTXXXZRONRD-UHFFFAOYSA-N
XLogP1.40
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenoxy)-2-methoxyaniline
CID 55234373
4-[(5-chloro-3-pyridinyl)oxy]-2-methoxyaniline
CID 64602118
2-(3,4-dimethoxyphenoxy)-4-methoxyaniline
CID 123638335
2-methoxy-4-(3-methylpyridazin-4-yl)oxyaniline
CID 69195684
4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564
4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
CID 139713014
2,4-dimethoxyaniline;sulfuric acid
CID 160678823
4-(4-ethylphenoxy)-2-methoxyaniline
CID 63678406
4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 66649899
4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 139713080
2-methoxy-4-(6-methylpyrimidin-4-yl)oxyaniline
CID 69194647
4-(6-bromonaphthalen-2-yl)oxy-2-methoxyaniline
CID 63675945

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline?
The IUPAC name of 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline (CID 141350603) is 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline.
What is the SMILES notation for 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline?
The canonical SMILES for 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline is COc1cc(Oc2nnc3cncn(O)c2-3)ccc1N.
What is the InChIKey of 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline?
The InChIKey is JMSHTXXXZRONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-19-10-4-7(2-3-8(10)13)20-12-11-9(15-16-12)5-14-6-17(11)18/h2-6,18H,13H2,1H3.
What are the key properties of 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline?
4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline has a molecular weight of 273.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypyrazolo[4,3-d]pyrimidin-3-yl)oxy-2-methoxyaniline is sourced from PubChem (CID 141350603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).