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

C14H23FN4O — CID 80843595

IUPAC1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCCNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C14H23FN4O/c1-2-16-13-17-9-11(15)12(19-13)18-10-14(20)7-5-3-4-6-8-14/h9,20H,2-8,10H2,1H3,(H2,16,17,18,19)
InChIKeyIQTBKLAXEZAPNJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.54
Rot. Bonds5

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

1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (PubChem CID 80843595) has the molecular formula C14H23FN4O and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
PubChem CID80843595
Molecular FormulaC14H23FN4O
Molecular Weight282.36 g/mol
Exact Mass282.19
IUPAC Name1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCCNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C14H23FN4O/c1-2-16-13-17-9-11(15)12(19-13)18-10-14(20)7-5-3-4-6-8-14/h9,20H,2-8,10H2,1H3,(H2,16,17,18,19)
InChIKeyIQTBKLAXEZAPNJ-UHFFFAOYSA-N
XLogP2.54
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (CID 80843595) is 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is CCNc1ncc(F)c(NCC2(O)CCCCCC2)n1.
What is the InChIKey of 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The InChIKey is IQTBKLAXEZAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O/c1-2-16-13-17-9-11(15)12(19-13)18-10-14(20)7-5-3-4-6-8-14/h9,20H,2-8,10H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol has a molecular weight of 282.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 80843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).