6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine

C12H17ClN4S — CID 80546981

IUPAC6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NC2CCN(C3CC3)C2)n1
InChIInChI=1S/C12H17ClN4S/c1-18-12-15-10(13)6-11(16-12)14-8-4-5-17(7-8)9-2-3-9/h6,8-9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyGEWSDAMBDMBXEY-UHFFFAOYSA-N
MW284.82 g/mol
LogP2.50
Rot. Bonds4

About 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80546981) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80546981
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NC2CCN(C3CC3)C2)n1
InChIInChI=1S/C12H17ClN4S/c1-18-12-15-10(13)6-11(16-12)14-8-4-5-17(7-8)9-2-3-9/h6,8-9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyGEWSDAMBDMBXEY-UHFFFAOYSA-N
XLogP2.50
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine (CID 80546981) is 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NC2CCN(C3CC3)C2)n1.
What is the InChIKey of 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is GEWSDAMBDMBXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-18-12-15-10(13)6-11(16-12)14-8-4-5-17(7-8)9-2-3-9/h6,8-9H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 284.82 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80546981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).