3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline

C12H8FN3OS — CID 104832082

IUPAC3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline
SMILESNc1cccc(F)c1Oc1ncnc2sccc12
InChIInChI=1S/C12H8FN3OS/c13-8-2-1-3-9(14)10(8)17-11-7-4-5-18-12(7)16-6-15-11/h1-6H,14H2
InChIKeyXBFGKQKUPPVPRD-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.20
Rot. Bonds2

About 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline

3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline (PubChem CID 104832082) has the molecular formula C12H8FN3OS and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline.

Molecular Properties

Compound Name3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline
PubChem CID104832082
Molecular FormulaC12H8FN3OS
Molecular Weight261.28 g/mol
Exact Mass261.04
IUPAC Name3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline
SMILESNc1cccc(F)c1Oc1ncnc2sccc12
InChIInChI=1S/C12H8FN3OS/c13-8-2-1-3-9(14)10(8)17-11-7-4-5-18-12(7)16-6-15-11/h1-6H,14H2
InChIKeyXBFGKQKUPPVPRD-UHFFFAOYSA-N
XLogP3.20
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Phenoxythieno[2,3-d]pyrimidine
CID 710993
2-Methylthieno[2,3-d]pyrimidin-4-yl phenyl ether
CID 1233965
N-(2,5-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2508929
T5282004
CID 2468821
N-(2,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2519505
N-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 5157219
N-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 16370450
4-(4-Methylphenoxy)thieno[2,3-d]pyrimidine
CID 710977
MRGPRX1 agonist 2
CID 719971
MRGPRX1 agonist 3
CID 9212907
N-(4-methoxyphenyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 16666961
6-Tert-butyl-4-(2-fluorophenoxy)thieno[2,3-d]pyrimidine
CID 163391869

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline?
The IUPAC name of 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline (CID 104832082) is 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline.
What is the SMILES notation for 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline?
The canonical SMILES for 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline is Nc1cccc(F)c1Oc1ncnc2sccc12.
What is the InChIKey of 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline?
The InChIKey is XBFGKQKUPPVPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3OS/c13-8-2-1-3-9(14)10(8)17-11-7-4-5-18-12(7)16-6-15-11/h1-6H,14H2.
What are the key properties of 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline?
3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline has a molecular weight of 261.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-thieno[2,3-d]pyrimidin-4-yloxyaniline is sourced from PubChem (CID 104832082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).