(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C11H17N5OS — CID 7570157

IUPAC(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nc(N)cc(N)n1)C(=O)N1CCCC1
InChIInChI=1S/C11H17N5OS/c1-7(10(17)16-4-2-3-5-16)18-11-14-8(12)6-9(13)15-11/h6-7H,2-5H2,1H3,(H4,12,13,14,15)/t7-/m0/s1
InChIKeyMPJQEQCNEIZJBE-ZETCQYMHSA-N
MW267.36 g/mol
LogP0.74
Rot. Bonds3

About (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7570157) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7570157
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nc(N)cc(N)n1)C(=O)N1CCCC1
InChIInChI=1S/C11H17N5OS/c1-7(10(17)16-4-2-3-5-16)18-11-14-8(12)6-9(13)15-11/h6-7H,2-5H2,1H3,(H4,12,13,14,15)/t7-/m0/s1
InChIKeyMPJQEQCNEIZJBE-ZETCQYMHSA-N
XLogP0.74
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 7570157) is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is C[C@H](Sc1nc(N)cc(N)n1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MPJQEQCNEIZJBE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-7(10(17)16-4-2-3-5-16)18-11-14-8(12)6-9(13)15-11/h6-7H,2-5H2,1H3,(H4,12,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 267.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7570157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).