N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

C9H11FN6S — CID 80882691

IUPACN-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nncn2C)n1
InChIInChI=1S/C9H11FN6S/c1-3-11-8-12-4-6(10)7(14-8)17-9-15-13-5-16(9)2/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyQBRIFKHVYCLYOH-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.33
Rot. Bonds4

About N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 80882691) has the molecular formula C9H11FN6S and a molecular weight of 254.29 g/mol. Its IUPAC name is N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
PubChem CID80882691
Molecular FormulaC9H11FN6S
Molecular Weight254.29 g/mol
Exact Mass254.07
IUPAC NameN-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nncn2C)n1
InChIInChI=1S/C9H11FN6S/c1-3-11-8-12-4-6(10)7(14-8)17-9-15-13-5-16(9)2/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyQBRIFKHVYCLYOH-UHFFFAOYSA-N
XLogP1.33
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (CID 80882691) is N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is CCNc1ncc(F)c(Sc2nncn2C)n1.
What is the InChIKey of N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The InChIKey is QBRIFKHVYCLYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6S/c1-3-11-8-12-4-6(10)7(14-8)17-9-15-13-5-16(9)2/h4-5H,3H2,1-2H3,(H,11,12,14).
What are the key properties of N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 254.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 80882691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).