5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine

C8H9F4N3OS — CID 137340626

IUPAC5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine
SMILESCOc1nc(NCCSC(F)(F)F)ncc1F
InChIInChI=1S/C8H9F4N3OS/c1-16-6-5(9)4-14-7(15-6)13-2-3-17-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyDDAPZTBRDJNDPW-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.29
Rot. Bonds5

About 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine

5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine (PubChem CID 137340626) has the molecular formula C8H9F4N3OS and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine
PubChem CID137340626
Molecular FormulaC8H9F4N3OS
Molecular Weight271.24 g/mol
Exact Mass271.04
IUPAC Name5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine
SMILESCOc1nc(NCCSC(F)(F)F)ncc1F
InChIInChI=1S/C8H9F4N3OS/c1-16-6-5(9)4-14-7(15-6)13-2-3-17-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyDDAPZTBRDJNDPW-UHFFFAOYSA-N
XLogP2.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 137336755
5-fluoro-4-methoxy-N-[2-(2,4,6-trimethylphenoxy)ethyl]pyrimidin-2-amine
CID 137343705
1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidin-5-yl]ethanone
CID 137337961
5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 103746080
2-[2-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 137342477
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 135115910
N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 131930604
5-fluoro-4-(2-methylbut-3-yn-2-yloxy)-N-propylpyrimidin-2-amine
CID 113461420
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051
[1-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]propyl]piperidin-2-yl]methanol
CID 131906846
6-methoxy-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106431054
3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxypropan-1-ol
CID 80866703

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine (CID 137340626) is 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine is COc1nc(NCCSC(F)(F)F)ncc1F.
What is the InChIKey of 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine?
The InChIKey is DDAPZTBRDJNDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N3OS/c1-16-6-5(9)4-14-7(15-6)13-2-3-17-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15).
What are the key properties of 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine?
5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine has a molecular weight of 271.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 137340626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).