2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C13H19N7OS2 — CID 17017877

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C13H19N7OS2/c1-4-7(22-12-16-8(14)5-9(15)17-12)10(21)18-13-20-19-11(23-13)6(2)3/h5-7H,4H2,1-3H3,(H,18,20,21)(H4,14,15,16,17)
InChIKeyMOWRAUNBXNSQDG-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.13
Rot. Bonds6

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 17017877) has the molecular formula C13H19N7OS2 and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID17017877
Molecular FormulaC13H19N7OS2
Molecular Weight353.48 g/mol
Exact Mass353.11
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C13H19N7OS2/c1-4-7(22-12-16-8(14)5-9(15)17-12)10(21)18-13-20-19-11(23-13)6(2)3/h5-7H,4H2,1-3H3,(H,18,20,21)(H4,14,15,16,17)
InChIKeyMOWRAUNBXNSQDG-UHFFFAOYSA-N
XLogP2.13
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 17017877) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1nc(N)cc(N)n1)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is MOWRAUNBXNSQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS2/c1-4-7(22-12-16-8(14)5-9(15)17-12)10(21)18-13-20-19-11(23-13)6(2)3/h5-7H,4H2,1-3H3,(H,18,20,21)(H4,14,15,16,17).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 353.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 17017877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).