3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C10H13N7OS2 — CID 23746282

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCSc2nc(N)cc(N)n2)s1
InChIInChI=1S/C10H13N7OS2/c1-5-16-17-10(20-5)15-8(18)2-3-19-9-13-6(11)4-7(12)14-9/h4H,2-3H2,1H3,(H,15,17,18)(H4,11,12,13,14)
InChIKeyFXSNAKLAYIVPBQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.92
Rot. Bonds5

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

3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 23746282) has the molecular formula C10H13N7OS2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID23746282
Molecular FormulaC10H13N7OS2
Molecular Weight311.40 g/mol
Exact Mass311.06
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCSc2nc(N)cc(N)n2)s1
InChIInChI=1S/C10H13N7OS2/c1-5-16-17-10(20-5)15-8(18)2-3-19-9-13-6(11)4-7(12)14-9/h4H,2-3H2,1H3,(H,15,17,18)(H4,11,12,13,14)
InChIKeyFXSNAKLAYIVPBQ-UHFFFAOYSA-N
XLogP0.92
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 23746282) is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)CCSc2nc(N)cc(N)n2)s1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is FXSNAKLAYIVPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS2/c1-5-16-17-10(20-5)15-8(18)2-3-19-9-13-6(11)4-7(12)14-9/h4H,2-3H2,1H3,(H,15,17,18)(H4,11,12,13,14).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 311.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 23746282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).