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

C14H15N5O2S2 — CID 135893031

IUPAC7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1
InChIInChI=1S/C14H15N5O2S2/c1-3-4-11-18-19-12(21)6-9(16-14(19)23-11)7-22-13-15-8(2)5-10(20)17-13/h5-6H,3-4,7H2,1-2H3,(H,15,17,20)
InChIKeyWKOPTADOMHJZLZ-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.79
Rot. Bonds5

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

7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135893031) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135893031
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1
InChIInChI=1S/C14H15N5O2S2/c1-3-4-11-18-19-12(21)6-9(16-14(19)23-11)7-22-13-15-8(2)5-10(20)17-13/h5-6H,3-4,7H2,1-2H3,(H,15,17,20)
InChIKeyWKOPTADOMHJZLZ-UHFFFAOYSA-N
XLogP1.79
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135893031) is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1.
What is the InChIKey of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WKOPTADOMHJZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-3-4-11-18-19-12(21)6-9(16-14(19)23-11)7-22-13-15-8(2)5-10(20)17-13/h5-6H,3-4,7H2,1-2H3,(H,15,17,20).
What are the key properties of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 349.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135893031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).