2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine

C9H11F3N2OS — CID 67160374

IUPAC2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
SMILESCOc1ncc(CSCCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2OS/c1-15-8-13-4-7(5-14-8)6-16-3-2-9(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyFVMBNOXAEZWNJP-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.67
Rot. Bonds5

About 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine

2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine (PubChem CID 67160374) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
PubChem CID67160374
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
SMILESCOc1ncc(CSCCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2OS/c1-15-8-13-4-7(5-14-8)6-16-3-2-9(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyFVMBNOXAEZWNJP-UHFFFAOYSA-N
XLogP2.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-5-methylpyrimidine
CID 580052
2-Methoxy-5-((trifluoromethyl)thio)pyrimidine
CID 154703941
5-Ethylthiomethylpyrimidine
CID 129646579
2-(Methylthio)-5-(trifluoromethyl)pyrimidine
CID 4738563
2-Ethylthio-5-trifluoromethylpyrimidine
CID 13317020
2-(Difluoromethylsulfanyl)-5-methylpyrimidine
CID 14621861
2-Ethoxy-5-(trifluoromethyl)pyrimidine
CID 23393993
5-Methyl-2-(trifluoromethylsulfanyl)pyrimidine
CID 53991420
2,4-Difluoropyrimidine-5-carbothialdehyde
CID 54041758
(2,4-Difluoropyrimidin-5-yl)methanethiol
CID 57113082
2-(3-Methylbutoxy)-5-(trifluoromethyl)pyrimidine
CID 58044548
2-Methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
CID 58279849

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The IUPAC name of 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine (CID 67160374) is 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The canonical SMILES for 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine is COc1ncc(CSCCC(F)(F)F)cn1.
What is the InChIKey of 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The InChIKey is FVMBNOXAEZWNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-15-8-13-4-7(5-14-8)6-16-3-2-9(10,11)12/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine has a molecular weight of 252.26 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 67160374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).