5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine

C13H13Cl2N3S — CID 114793007

IUPAC5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13Cl2N3S/c1-2-16-13-17-7-11(15)12(18-13)19-8-9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyLIPWSBTZNDSBIT-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.51
Rot. Bonds5

About 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine

5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine (PubChem CID 114793007) has the molecular formula C13H13Cl2N3S and a molecular weight of 314.24 g/mol. Its IUPAC name is 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
PubChem CID114793007
Molecular FormulaC13H13Cl2N3S
Molecular Weight314.24 g/mol
Exact Mass313.02
IUPAC Name5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13Cl2N3S/c1-2-16-13-17-7-11(15)12(18-13)19-8-9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyLIPWSBTZNDSBIT-UHFFFAOYSA-N
XLogP4.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine
CID 114793039
5-chloro-N-ethyl-4-(furan-2-ylmethylsulfanyl)pyrimidin-2-amine
CID 80893486
5-chloro-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890456
3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894566
5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
CID 107765527
5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80805633
5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 80792892
4-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-6-methoxy-1,3,5-triazin-2-amine
CID 46734070
6-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-5-propan-2-ylpyrimidin-4-amine
CID 114793065
5-chloro-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784969
5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
CID 80884924
5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80883945

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine (CID 114793007) is 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine is CCNc1ncc(Cl)c(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine?
The InChIKey is LIPWSBTZNDSBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3S/c1-2-16-13-17-7-11(15)12(18-13)19-8-9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18).
What are the key properties of 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine?
5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine has a molecular weight of 314.24 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 114793007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).