6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H17FN6O — CID 126688221

IUPAC6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1[nH]nc2ccc(-c3ncc(F)c(NC4CCCCC4)n3)cn12
InChIInChI=1S/C16H17FN6O/c17-12-8-18-14(20-15(12)19-11-4-2-1-3-5-11)10-6-7-13-21-22-16(24)23(13)9-10/h6-9,11H,1-5H2,(H,22,24)(H,18,19,20)
InChIKeyIISFSGIIPFRSQL-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.36
Rot. Bonds3

About 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 126688221) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID126688221
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1[nH]nc2ccc(-c3ncc(F)c(NC4CCCCC4)n3)cn12
InChIInChI=1S/C16H17FN6O/c17-12-8-18-14(20-15(12)19-11-4-2-1-3-5-11)10-6-7-13-21-22-16(24)23(13)9-10/h6-9,11H,1-5H2,(H,22,24)(H,18,19,20)
InChIKeyIISFSGIIPFRSQL-UHFFFAOYSA-N
XLogP2.36
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 126688221) is 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1[nH]nc2ccc(-c3ncc(F)c(NC4CCCCC4)n3)cn12.
What is the InChIKey of 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is IISFSGIIPFRSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-12-8-18-14(20-15(12)19-11-4-2-1-3-5-11)10-6-7-13-21-22-16(24)23(13)9-10/h6-9,11H,1-5H2,(H,22,24)(H,18,19,20).
What are the key properties of 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 328.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 126688221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).