6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine

C11H12ClN3S2 — CID 80545855

IUPAC6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCc2sccc2C)n1
InChIInChI=1S/C11H12ClN3S2/c1-7-3-4-17-8(7)6-13-10-5-9(12)14-11(15-10)16-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyXNDZQVXKNSXMRK-UHFFFAOYSA-N
MW285.83 g/mol
LogP3.83
Rot. Bonds4

About 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine

6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine (PubChem CID 80545855) has the molecular formula C11H12ClN3S2 and a molecular weight of 285.83 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine
PubChem CID80545855
Molecular FormulaC11H12ClN3S2
Molecular Weight285.83 g/mol
Exact Mass285.02
IUPAC Name6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCc2sccc2C)n1
InChIInChI=1S/C11H12ClN3S2/c1-7-3-4-17-8(7)6-13-10-5-9(12)14-11(15-10)16-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyXNDZQVXKNSXMRK-UHFFFAOYSA-N
XLogP3.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine (CID 80545855) is 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine is CSc1nc(Cl)cc(NCc2sccc2C)n1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
The InChIKey is XNDZQVXKNSXMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S2/c1-7-3-4-17-8(7)6-13-10-5-9(12)14-11(15-10)16-2/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine?
6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine has a molecular weight of 285.83 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 80545855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).