2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H19N5O2S — CID 133345542

IUPAC2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCc3c(C)cc(C)[nH]c3=O)sc2n1
InChIInChI=1S/C16H19N5O2S/c1-4-5-11-7-13(22)21-16(19-11)24-15(20-21)17-8-12-9(2)6-10(3)18-14(12)23/h6-7H,4-5,8H2,1-3H3,(H,17,20)(H,18,23)
InChIKeyPLHWDTCZQTYXLI-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.02
Rot. Bonds5

About 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133345542) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133345542
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCc3c(C)cc(C)[nH]c3=O)sc2n1
InChIInChI=1S/C16H19N5O2S/c1-4-5-11-7-13(22)21-16(19-11)24-15(20-21)17-8-12-9(2)6-10(3)18-14(12)23/h6-7H,4-5,8H2,1-3H3,(H,17,20)(H,18,23)
InChIKeyPLHWDTCZQTYXLI-UHFFFAOYSA-N
XLogP2.02
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133345542) is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NCc3c(C)cc(C)[nH]c3=O)sc2n1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PLHWDTCZQTYXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-4-5-11-7-13(22)21-16(19-11)24-15(20-21)17-8-12-9(2)6-10(3)18-14(12)23/h6-7H,4-5,8H2,1-3H3,(H,17,20)(H,18,23).
What are the key properties of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 345.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133345542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).