5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine

C9H15ClN4S — CID 112667666

IUPAC5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(N(C)CCSC)n1
InChIInChI=1S/C9H15ClN4S/c1-11-9-12-6-7(10)8(13-9)14(2)4-5-15-3/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyOXBYTYJPYOCIHS-UHFFFAOYSA-N
MW246.77 g/mol
LogP1.97
Rot. Bonds5

About 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine

5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine (PubChem CID 112667666) has the molecular formula C9H15ClN4S and a molecular weight of 246.77 g/mol. Its IUPAC name is 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine
PubChem CID112667666
Molecular FormulaC9H15ClN4S
Molecular Weight246.77 g/mol
Exact Mass246.07
IUPAC Name5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(N(C)CCSC)n1
InChIInChI=1S/C9H15ClN4S/c1-11-9-12-6-7(10)8(13-9)14(2)4-5-15-3/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyOXBYTYJPYOCIHS-UHFFFAOYSA-N
XLogP1.97
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.77
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine (CID 112667666) is 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine is CNc1ncc(Cl)c(N(C)CCSC)n1.
What is the InChIKey of 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine?
The InChIKey is OXBYTYJPYOCIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4S/c1-11-9-12-6-7(10)8(13-9)14(2)4-5-15-3/h6H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine?
5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine has a molecular weight of 246.77 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112667666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).