6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

C13H15ClN4S — CID 80545347

IUPAC6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCCN(Cc1ccncc1)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C13H15ClN4S/c1-3-18(9-10-4-6-15-7-5-10)12-8-11(14)16-13(17-12)19-2/h4-8H,3,9H2,1-2H3
InChIKeyCPYILNAJTOOKOX-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.27
Rot. Bonds5

About 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 80545347) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
PubChem CID80545347
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCCN(Cc1ccncc1)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C13H15ClN4S/c1-3-18(9-10-4-6-15-7-5-10)12-8-11(14)16-13(17-12)19-2/h4-8H,3,9H2,1-2H3
InChIKeyCPYILNAJTOOKOX-UHFFFAOYSA-N
XLogP3.27
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (CID 80545347) is 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine is CCN(Cc1ccncc1)c1cc(Cl)nc(SC)n1.
What is the InChIKey of 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is CPYILNAJTOOKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-3-18(9-10-4-6-15-7-5-10)12-8-11(14)16-13(17-12)19-2/h4-8H,3,9H2,1-2H3.
What are the key properties of 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 294.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 80545347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).