2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol

C9H15FN4O3 — CID 107855601

IUPAC2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCNc1ncc(F)c(NC(CO)(CO)CO)n1
InChIInChI=1S/C9H15FN4O3/c1-11-8-12-2-6(10)7(13-8)14-9(3-15,4-16)5-17/h2,15-17H,3-5H2,1H3,(H2,11,12,13,14)
InChIKeyCLBFHXDIBVSRSP-UHFFFAOYSA-N
MW246.24 g/mol
LogP-1.22
Rot. Bonds6

About 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol

2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107855601) has the molecular formula C9H15FN4O3 and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107855601
Molecular FormulaC9H15FN4O3
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCNc1ncc(F)c(NC(CO)(CO)CO)n1
InChIInChI=1S/C9H15FN4O3/c1-11-8-12-2-6(10)7(13-8)14-9(3-15,4-16)5-17/h2,15-17H,3-5H2,1H3,(H2,11,12,13,14)
InChIKeyCLBFHXDIBVSRSP-UHFFFAOYSA-N
XLogP-1.22
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol (CID 107855601) is 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol is CNc1ncc(F)c(NC(CO)(CO)CO)n1.
What is the InChIKey of 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is CLBFHXDIBVSRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4O3/c1-11-8-12-2-6(10)7(13-8)14-9(3-15,4-16)5-17/h2,15-17H,3-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 246.24 g/mol, XLogP of -1.22, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107855601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).