4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C14H16FN5 — CID 97404766

IUPAC4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1ncnc2c1CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C14H16FN5/c1-2-12-11-3-5-20(6-4-13(11)19-9-18-12)14-16-7-10(15)8-17-14/h7-9H,2-6H2,1H3
InChIKeyGEZTURBXLYUVSE-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.57
Rot. Bonds2

About 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97404766) has the molecular formula C14H16FN5 and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97404766
Molecular FormulaC14H16FN5
Molecular Weight273.31 g/mol
Exact Mass273.14
IUPAC Name4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1ncnc2c1CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C14H16FN5/c1-2-12-11-3-5-20(6-4-13(11)19-9-18-12)14-16-7-10(15)8-17-14/h7-9H,2-6H2,1H3
InChIKeyGEZTURBXLYUVSE-UHFFFAOYSA-N
XLogP1.57
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97404766) is 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1ncnc2c1CCN(c1ncc(F)cn1)CC2.
What is the InChIKey of 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is GEZTURBXLYUVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5/c1-2-12-11-3-5-20(6-4-13(11)19-9-18-12)14-16-7-10(15)8-17-14/h7-9H,2-6H2,1H3.
What are the key properties of 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 273.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97404766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).