5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine

C11H17FN4S — CID 113488457

IUPAC5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCC2CCSCC2)n1
InChIInChI=1S/C11H17FN4S/c1-13-11-15-7-9(12)10(16-11)14-6-8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyMMYGLPULITWFMK-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.21
Rot. Bonds4

About 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine

5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 113488457) has the molecular formula C11H17FN4S and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID113488457
Molecular FormulaC11H17FN4S
Molecular Weight256.35 g/mol
Exact Mass256.12
IUPAC Name5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCC2CCSCC2)n1
InChIInChI=1S/C11H17FN4S/c1-13-11-15-7-9(12)10(16-11)14-6-8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyMMYGLPULITWFMK-UHFFFAOYSA-N
XLogP2.21
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine (CID 113488457) is 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine is CNc1ncc(F)c(NCC2CCSCC2)n1.
What is the InChIKey of 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is MMYGLPULITWFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4S/c1-13-11-15-7-9(12)10(16-11)14-6-8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine?
5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 256.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-methyl-4-N-(thian-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 113488457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).