3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol

C8H13FN4O — CID 80771874

IUPAC3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1ncc(F)c(NCCCO)n1
InChIInChI=1S/C8H13FN4O/c1-10-8-12-5-6(9)7(13-8)11-3-2-4-14/h5,14H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeySSBSBQYPAOBNMJ-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.45
Rot. Bonds5

About 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol

3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 80771874) has the molecular formula C8H13FN4O and a molecular weight of 200.22 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID80771874
Molecular FormulaC8H13FN4O
Molecular Weight200.22 g/mol
Exact Mass200.11
IUPAC Name3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1ncc(F)c(NCCCO)n1
InChIInChI=1S/C8H13FN4O/c1-10-8-12-5-6(9)7(13-8)11-3-2-4-14/h5,14H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeySSBSBQYPAOBNMJ-UHFFFAOYSA-N
XLogP0.45
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol (CID 80771874) is 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol is CNc1ncc(F)c(NCCCO)n1.
What is the InChIKey of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is SSBSBQYPAOBNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O/c1-10-8-12-5-6(9)7(13-8)11-3-2-4-14/h5,14H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 200.22 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 80771874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).