1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C12H19FN4O — CID 80842133

IUPAC1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCNc1ncc(F)c(NCC2(O)CCCCC2)n1
InChIInChI=1S/C12H19FN4O/c1-14-11-15-7-9(13)10(17-11)16-8-12(18)5-3-2-4-6-12/h7,18H,2-6,8H2,1H3,(H2,14,15,16,17)
InChIKeyAGSXIXZPXMRLQW-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.76
Rot. Bonds4

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

1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 80842133) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID80842133
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCNc1ncc(F)c(NCC2(O)CCCCC2)n1
InChIInChI=1S/C12H19FN4O/c1-14-11-15-7-9(13)10(17-11)16-8-12(18)5-3-2-4-6-12/h7,18H,2-6,8H2,1H3,(H2,14,15,16,17)
InChIKeyAGSXIXZPXMRLQW-UHFFFAOYSA-N
XLogP1.76
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.76
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]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 80842133) is 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is CNc1ncc(F)c(NCC2(O)CCCCC2)n1.
What is the InChIKey of 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is AGSXIXZPXMRLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-14-11-15-7-9(13)10(17-11)16-8-12(18)5-3-2-4-6-12/h7,18H,2-6,8H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 254.31 g/mol, XLogP of 1.76, 4 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]methyl]cyclohexan-1-ol is sourced from PubChem (CID 80842133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).