3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide

C9H14N6O2S — CID 39049006

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1nc(N)cc(N)n1
InChIInChI=1S/C9H14N6O2S/c1-12-8(17)15-7(16)2-3-18-9-13-5(10)4-6(11)14-9/h4H,2-3H2,1H3,(H4,10,11,13,14)(H2,12,15,16,17)
InChIKeyKMHJWMVWIABAGN-UHFFFAOYSA-N
MW270.32 g/mol
LogP-0.42
Rot. Bonds4

About 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide

3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 39049006) has the molecular formula C9H14N6O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID39049006
Molecular FormulaC9H14N6O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1nc(N)cc(N)n1
InChIInChI=1S/C9H14N6O2S/c1-12-8(17)15-7(16)2-3-18-9-13-5(10)4-6(11)14-9/h4H,2-3H2,1H3,(H4,10,11,13,14)(H2,12,15,16,17)
InChIKeyKMHJWMVWIABAGN-UHFFFAOYSA-N
XLogP-0.42
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide (CID 39049006) is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSc1nc(N)cc(N)n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is KMHJWMVWIABAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2S/c1-12-8(17)15-7(16)2-3-18-9-13-5(10)4-6(11)14-9/h4H,2-3H2,1H3,(H4,10,11,13,14)(H2,12,15,16,17).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide?
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 270.32 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 39049006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).