5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C14H11ClFN7O — CID 137291616

IUPAC5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCn3cnnc3C2)c1Cl
InChIInChI=1S/C14H11ClFN7O/c15-11-13(22-3-4-23-7-18-21-10(23)6-22)19-12(20-14(11)24)8-1-2-17-9(16)5-8/h1-2,5,7H,3-4,6H2,(H,19,20,24)
InChIKeyRKIWUHOOEWVKGB-UHFFFAOYSA-N
MW347.74 g/mol
LogP1.24
Rot. Bonds2

About 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291616) has the molecular formula C14H11ClFN7O and a molecular weight of 347.74 g/mol. Its IUPAC name is 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291616
Molecular FormulaC14H11ClFN7O
Molecular Weight347.74 g/mol
Exact Mass347.07
IUPAC Name5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCn3cnnc3C2)c1Cl
InChIInChI=1S/C14H11ClFN7O/c15-11-13(22-3-4-23-7-18-21-10(23)6-22)19-12(20-14(11)24)8-1-2-17-9(16)5-8/h1-2,5,7H,3-4,6H2,(H,19,20,24)
InChIKeyRKIWUHOOEWVKGB-UHFFFAOYSA-N
XLogP1.24
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.74
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291616) is 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCn3cnnc3C2)c1Cl.
What is the InChIKey of 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is RKIWUHOOEWVKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN7O/c15-11-13(22-3-4-23-7-18-21-10(23)6-22)19-12(20-14(11)24)8-1-2-17-9(16)5-8/h1-2,5,7H,3-4,6H2,(H,19,20,24).
What are the key properties of 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 347.74 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).