1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol

C12H21FN4O — CID 80850994

IUPAC1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol
SMILESCNc1ncc(F)c(NCC(C)(O)CC(C)C)n1
InChIInChI=1S/C12H21FN4O/c1-8(2)5-12(3,18)7-16-10-9(13)6-15-11(14-4)17-10/h6,8,18H,5,7H2,1-4H3,(H2,14,15,16,17)
InChIKeyUFVMZGSVAKCFMR-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.87
Rot. Bonds6

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

1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol (PubChem CID 80850994) has the molecular formula C12H21FN4O and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol
PubChem CID80850994
Molecular FormulaC12H21FN4O
Molecular Weight256.32 g/mol
Exact Mass256.17
IUPAC Name1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol
SMILESCNc1ncc(F)c(NCC(C)(O)CC(C)C)n1
InChIInChI=1S/C12H21FN4O/c1-8(2)5-12(3,18)7-16-10-9(13)6-15-11(14-4)17-10/h6,8,18H,5,7H2,1-4H3,(H2,14,15,16,17)
InChIKeyUFVMZGSVAKCFMR-UHFFFAOYSA-N
XLogP1.87
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
The IUPAC name of 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol (CID 80850994) is 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol is CNc1ncc(F)c(NCC(C)(O)CC(C)C)n1.
What is the InChIKey of 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
The InChIKey is UFVMZGSVAKCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4O/c1-8(2)5-12(3,18)7-16-10-9(13)6-15-11(14-4)17-10/h6,8,18H,5,7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol has a molecular weight of 256.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 80850994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).