N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C20H16F3N5O3S — CID 58338034

IUPACN-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOc1cc(CCNc2ncnc3scnc23)ccc1Oc1cc(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C20H16F3N5O3S/c1-30-15-8-12(4-6-24-18-17-19(26-10-25-18)32-11-27-17)2-3-14(15)31-16-9-13(20(21,22)23)5-7-28(16)29/h2-3,5,7-11H,4,6H2,1H3,(H,24,25,26)
InChIKeyWYNPBHJMEQGQAL-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.19
Rot. Bonds7

About N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 58338034) has the molecular formula C20H16F3N5O3S and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID58338034
Molecular FormulaC20H16F3N5O3S
Molecular Weight463.44 g/mol
Exact Mass463.09
IUPAC NameN-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOc1cc(CCNc2ncnc3scnc23)ccc1Oc1cc(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C20H16F3N5O3S/c1-30-15-8-12(4-6-24-18-17-19(26-10-25-18)32-11-27-17)2-3-14(15)31-16-9-13(20(21,22)23)5-7-28(16)29/h2-3,5,7-11H,4,6H2,1H3,(H,24,25,26)
InChIKeyWYNPBHJMEQGQAL-UHFFFAOYSA-N
XLogP4.19
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine with MolForge

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Related Compounds

N-[2-(4-methoxy-3-methylphenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 58338058
N-[2-[4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 58338071
N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 159535284
N-[2-[3-propoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174065
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 118302959
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541781
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)pyridine-2,3-diamine
CID 28818176
2-[4-[2-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]phenoxy]pyridine-4-carbonitrile
CID 58338043
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59223050
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 58338034) is N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is COc1cc(CCNc2ncnc3scnc23)ccc1Oc1cc(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is WYNPBHJMEQGQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3S/c1-30-15-8-12(4-6-24-18-17-19(26-10-25-18)32-11-27-17)2-3-14(15)31-16-9-13(20(21,22)23)5-7-28(16)29/h2-3,5,7-11H,4,6H2,1H3,(H,24,25,26).
What are the key properties of N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 463.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 58338034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).