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

C13H21ClN4S — CID 80546846

IUPAC1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(c2cc(Cl)nc(SC)n2)C1
InChIInChI=1S/C13H21ClN4S/c1-4-17(5-2)10-6-7-18(9-10)12-8-11(14)15-13(16-12)19-3/h8,10H,4-7,9H2,1-3H3
InChIKeyWICQUPXODHKGEC-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.77
Rot. Bonds5

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

1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine (PubChem CID 80546846) has the molecular formula C13H21ClN4S and a molecular weight of 300.86 g/mol. Its IUPAC name is 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine
PubChem CID80546846
Molecular FormulaC13H21ClN4S
Molecular Weight300.86 g/mol
Exact Mass300.12
IUPAC Name1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(c2cc(Cl)nc(SC)n2)C1
InChIInChI=1S/C13H21ClN4S/c1-4-17(5-2)10-6-7-18(9-10)12-8-11(14)15-13(16-12)19-3/h8,10H,4-7,9H2,1-3H3
InChIKeyWICQUPXODHKGEC-UHFFFAOYSA-N
XLogP2.77
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine (CID 80546846) is 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine is CCN(CC)C1CCN(c2cc(Cl)nc(SC)n2)C1.
What is the InChIKey of 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine?
The InChIKey is WICQUPXODHKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4S/c1-4-17(5-2)10-6-7-18(9-10)12-8-11(14)15-13(16-12)19-3/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine?
1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine has a molecular weight of 300.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 80546846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).