2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H13FN4OS — CID 18147100

IUPAC2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C14H13FN4OS/c1-9-8-12(20)19-14(17-9)21-13(18-19)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyDOAOQHPXPRPERS-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.25
Rot. Bonds4

About 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18147100) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18147100
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C14H13FN4OS/c1-9-8-12(20)19-14(17-9)21-13(18-19)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyDOAOQHPXPRPERS-UHFFFAOYSA-N
XLogP2.25
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18147100) is 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(NCCc3ccc(F)cc3)sc2n1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DOAOQHPXPRPERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-9-8-12(20)19-14(17-9)21-13(18-19)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,18).
What are the key properties of 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 304.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18147100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).