2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine

C14H14F3IN4O2S — CID 130474363

IUPAC2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine
SMILESCOc1nc(C(C)C)c(Oc2cnc(I)nc2N)cc1SC(F)(F)F
InChIInChI=1S/C14H14F3IN4O2S/c1-6(2)10-7(24-8-5-20-13(18)22-11(8)19)4-9(12(21-10)23-3)25-14(15,16)17/h4-6H,1-3H3,(H2,19,20,22)
InChIKeyREEHBLPHBHFSIN-UHFFFAOYSA-N
MW486.26 g/mol
LogP4.59
Rot. Bonds5

About 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine

2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine (PubChem CID 130474363) has the molecular formula C14H14F3IN4O2S and a molecular weight of 486.26 g/mol. Its IUPAC name is 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine
PubChem CID130474363
Molecular FormulaC14H14F3IN4O2S
Molecular Weight486.26 g/mol
Exact Mass485.98
IUPAC Name2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine
SMILESCOc1nc(C(C)C)c(Oc2cnc(I)nc2N)cc1SC(F)(F)F
InChIInChI=1S/C14H14F3IN4O2S/c1-6(2)10-7(24-8-5-20-13(18)22-11(8)19)4-9(12(21-10)23-3)25-14(15,16)17/h4-6H,1-3H3,(H2,19,20,22)
InChIKeyREEHBLPHBHFSIN-UHFFFAOYSA-N
XLogP4.59
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10155760, Example 139
CID 129279900
US10544120, Example 359
CID 135282554
US10544120, Example 279
CID 135390514
5-(2-(2,2-Difluorocyclopropyl)-6-(methylthio)pyrimidin-4-yl)-3-(difluoromethoxy)pyridin-2-amine
CID 117679168
5-[[2-(Difluoromethyl)-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118419792
1-[2-(Difluoromethyl)-6-(2-methylpyrimidin-4-yl)pyridin-3-yl]oxy-2,4-dimethylpentan-2-amine
CID 124036689
5-[6-Methoxy-2-propan-2-yl-5-(trifluoromethyl)pyridin-3-yl]oxypyrimidine-2,4-diamine
CID 130435890
5-[6-Methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)pyridin-3-yl]sulfanylpyrimidine-2,4-diamine
CID 130474287
N-[4-amino-5-[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)pyridin-3-yl]sulfanylpyrimidin-2-yl]acetamide
CID 130474289
5-[6-Methoxy-2-propan-2-yl-5-(trifluoromethyl)pyridin-3-yl]sulfanylpyrimidine-2,4-diamine
CID 130474299
5-[6-Methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)pyridin-3-yl]oxypyrimidine-2,4-diamine
CID 130474373
5,5,5-Trifluoro-2,4-dimethyl-1-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]pentan-2-amine
CID 135281946

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine?
The IUPAC name of 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine (CID 130474363) is 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine.
What is the SMILES notation for 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine?
The canonical SMILES for 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine is COc1nc(C(C)C)c(Oc2cnc(I)nc2N)cc1SC(F)(F)F.
What is the InChIKey of 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine?
The InChIKey is REEHBLPHBHFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3IN4O2S/c1-6(2)10-7(24-8-5-20-13(18)22-11(8)19)4-9(12(21-10)23-3)25-14(15,16)17/h4-6H,1-3H3,(H2,19,20,22).
What are the key properties of 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine?
2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine has a molecular weight of 486.26 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethylsulfanyl)-3-pyridinyl]oxy]pyrimidin-4-amine is sourced from PubChem (CID 130474363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).