2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C13H17N5O3S2 — CID 136684415

About 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 136684415) has the molecular formula C13H17N5O3S2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 136684415
• Molecular Formula: C13H17N5O3S2
• Molecular Weight: 355.45 g/mol
• Exact Mass: 355.08
• IUPAC Name: 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CCC(Sc1nc(COC)cc(=O)[nH]1)C(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C13H17N5O3S2/c1-4-9(11(20)16-13-18-17-7(2)22-13)23-12-14-8(6-21-3)5-10(19)15-12/h5,9H,4,6H2,1-3H3,(H,14,15,19)(H,16,18,20)
• InChIKey: LVVDXGJHOUGOQH-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.45
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 136684415) is 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1nc(COC)cc(=O)[nH]1)C(=O)Nc1nnc(C)s1.

What is the InChIKey of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is LVVDXGJHOUGOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S2/c1-4-9(11(20)16-13-18-17-7(2)22-13)23-12-14-8(6-21-3)5-10(19)15-12/h5,9H,4,6H2,1-3H3,(H,14,15,19)(H,16,18,20).

What are the key properties of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 355.45 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 136684415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).