1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol

C12H19FN4O — CID 80842541

IUPAC1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C12H19FN4O/c13-9-7-15-11(14)17-10(9)16-8-12(18)5-3-1-2-4-6-12/h7,18H,1-6,8H2,(H3,14,15,16,17)
InChIKeyDDLUYTOAEMLOHW-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.70
Rot. Bonds3

About 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol

1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 80842541) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
PubChem CID80842541
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C12H19FN4O/c13-9-7-15-11(14)17-10(9)16-8-12(18)5-3-1-2-4-6-12/h7,18H,1-6,8H2,(H3,14,15,16,17)
InChIKeyDDLUYTOAEMLOHW-UHFFFAOYSA-N
XLogP1.70
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (CID 80842541) is 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is Nc1ncc(F)c(NCC2(O)CCCCCC2)n1.
What is the InChIKey of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is DDLUYTOAEMLOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c13-9-7-15-11(14)17-10(9)16-8-12(18)5-3-1-2-4-6-12/h7,18H,1-6,8H2,(H3,14,15,16,17).
What are the key properties of 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 254.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 80842541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).