(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C10H12ClN3O3S — CID 79409987

IUPAC(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C10H12ClN3O3S/c1-18-10-12-2-5(11)8(13-10)9(17)14-3-6(15)7(16)4-14/h2,6-7,15-16H,3-4H2,1H3/t6-,7+
InChIKeyNULOTLKAVHJNHH-KNVOCYPGSA-N
MW289.74 g/mol
LogP0.03
Rot. Bonds2

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 79409987) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID79409987
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C10H12ClN3O3S/c1-18-10-12-2-5(11)8(13-10)9(17)14-3-6(15)7(16)4-14/h2,6-7,15-16H,3-4H2,1H3/t6-,7+
InChIKeyNULOTLKAVHJNHH-KNVOCYPGSA-N
XLogP0.03
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 79409987) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is CSc1ncc(Cl)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)n1.
What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is NULOTLKAVHJNHH-KNVOCYPGSA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c1-18-10-12-2-5(11)8(13-10)9(17)14-3-6(15)7(16)4-14/h2,6-7,15-16H,3-4H2,1H3/t6-,7+.
What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 289.74 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79409987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).