5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride

C13H16ClN5O3S2 — CID 130474339

IUPAC5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClN5O3S2/c1-6(2)10-7(23-8-5-17-13(16)19-11(8)15)4-9(24(14,20)21)12(18-10)22-3/h4-6H,1-3H3,(H4,15,16,17,19)
InChIKeyHUVJXQVGPLEEKS-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.25
Rot. Bonds5

About 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride

5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride (PubChem CID 130474339) has the molecular formula C13H16ClN5O3S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride
PubChem CID130474339
Molecular FormulaC13H16ClN5O3S2
Molecular Weight389.89 g/mol
Exact Mass389.04
IUPAC Name5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClN5O3S2/c1-6(2)10-7(23-8-5-17-13(16)19-11(8)15)4-9(24(14,20)21)12(18-10)22-3/h4-6H,1-3H3,(H4,15,16,17,19)
InChIKeyHUVJXQVGPLEEKS-UHFFFAOYSA-N
XLogP2.25
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride?
The IUPAC name of 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride (CID 130474339) is 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride.
What is the SMILES notation for 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride?
The canonical SMILES for 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride is COc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride?
The InChIKey is HUVJXQVGPLEEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3S2/c1-6(2)10-7(23-8-5-17-13(16)19-11(8)15)4-9(24(14,20)21)12(18-10)22-3/h4-6H,1-3H3,(H4,15,16,17,19).
What are the key properties of 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride?
5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride has a molecular weight of 389.89 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride is sourced from PubChem (CID 130474339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).