2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine

C9H10FN7S — CID 80885412

IUPAC2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine
SMILESCNc1ncc(F)c(Sc2nc(N)cc(N)n2)n1
InChIInChI=1S/C9H10FN7S/c1-13-8-14-3-4(10)7(17-8)18-9-15-5(11)2-6(12)16-9/h2-3H,1H3,(H,13,14,17)(H4,11,12,15,16)
InChIKeyYFDLYXGQHIZNDY-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.76
Rot. Bonds3

About 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine

2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine (PubChem CID 80885412) has the molecular formula C9H10FN7S and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine
PubChem CID80885412
Molecular FormulaC9H10FN7S
Molecular Weight267.29 g/mol
Exact Mass267.07
IUPAC Name2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine
SMILESCNc1ncc(F)c(Sc2nc(N)cc(N)n2)n1
InChIInChI=1S/C9H10FN7S/c1-13-8-14-3-4(10)7(17-8)18-9-15-5(11)2-6(12)16-9/h2-3H,1H3,(H,13,14,17)(H4,11,12,15,16)
InChIKeyYFDLYXGQHIZNDY-UHFFFAOYSA-N
XLogP0.76
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine (CID 80885412) is 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine is CNc1ncc(F)c(Sc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is YFDLYXGQHIZNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN7S/c1-13-8-14-3-4(10)7(17-8)18-9-15-5(11)2-6(12)16-9/h2-3H,1H3,(H,13,14,17)(H4,11,12,15,16).
What are the key properties of 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 267.29 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80885412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).