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

C13H21FN4O — CID 80842447

IUPAC1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C13H21FN4O/c1-15-12-16-8-10(14)11(18-12)17-9-13(19)6-4-2-3-5-7-13/h8,19H,2-7,9H2,1H3,(H2,15,16,17,18)
InChIKeyLNGGIGDCTJZSOJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.15
Rot. Bonds4

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

1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (PubChem CID 80842447) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
PubChem CID80842447
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C13H21FN4O/c1-15-12-16-8-10(14)11(18-12)17-9-13(19)6-4-2-3-5-7-13/h8,19H,2-7,9H2,1H3,(H2,15,16,17,18)
InChIKeyLNGGIGDCTJZSOJ-UHFFFAOYSA-N
XLogP2.15
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.15
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]cycloheptan-1-ol?
The IUPAC name of 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (CID 80842447) is 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is CNc1ncc(F)c(NCC2(O)CCCCCC2)n1.
What is the InChIKey of 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The InChIKey is LNGGIGDCTJZSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-15-12-16-8-10(14)11(18-12)17-9-13(19)6-4-2-3-5-7-13/h8,19H,2-7,9H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol has a molecular weight of 268.34 g/mol, XLogP of 2.15, 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]cycloheptan-1-ol is sourced from PubChem (CID 80842447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).