2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

C13H14FN3OS — CID 66070872

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(N)nc(CSc2cccc(F)c2)n1
InChIInChI=1S/C13H14FN3OS/c1-18-7-10-6-12(15)17-13(16-10)8-19-11-4-2-3-9(14)5-11/h2-6H,7-8H2,1H3,(H2,15,16,17)
InChIKeyQTTLCXGQTNNLPU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds5

About 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66070872) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66070872
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(N)nc(CSc2cccc(F)c2)n1
InChIInChI=1S/C13H14FN3OS/c1-18-7-10-6-12(15)17-13(16-10)8-19-11-4-2-3-9(14)5-11/h2-6H,7-8H2,1H3,(H2,15,16,17)
InChIKeyQTTLCXGQTNNLPU-UHFFFAOYSA-N
XLogP2.64
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (CID 66070872) is 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(N)nc(CSc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is QTTLCXGQTNNLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-18-7-10-6-12(15)17-13(16-10)8-19-11-4-2-3-9(14)5-11/h2-6H,7-8H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 279.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66070872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).