2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine

C14H15Cl2N3S2 — CID 1475538

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine
SMILESCNc1cc(CSC)nc(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H15Cl2N3S2/c1-17-13-6-11(8-20-2)18-14(19-13)21-7-9-3-4-10(15)5-12(9)16/h3-6H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyADANYFWPHVSRKE-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.98
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine

2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine (PubChem CID 1475538) has the molecular formula C14H15Cl2N3S2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine
PubChem CID1475538
Molecular FormulaC14H15Cl2N3S2
Molecular Weight360.34 g/mol
Exact Mass359.01
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine
SMILESCNc1cc(CSC)nc(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H15Cl2N3S2/c1-17-13-6-11(8-20-2)18-14(19-13)21-7-9-3-4-10(15)5-12(9)16/h3-6H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyADANYFWPHVSRKE-UHFFFAOYSA-N
XLogP4.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine (CID 1475538) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine is CNc1cc(CSC)nc(SCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
The InChIKey is ADANYFWPHVSRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S2/c1-17-13-6-11(8-20-2)18-14(19-13)21-7-9-3-4-10(15)5-12(9)16/h3-6H,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine has a molecular weight of 360.34 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-6-(methylsulfanylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 1475538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).