6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine

C15H17Cl2N3S — CID 80872157

IUPAC6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
SMILESCCNc1ncnc(Sc2cc(Cl)ccc2Cl)c1C(C)C
InChIInChI=1S/C15H17Cl2N3S/c1-4-18-14-13(9(2)3)15(20-8-19-14)21-12-7-10(16)5-6-11(12)17/h5-9H,4H2,1-3H3,(H,18,19,20)
InChIKeyZDTKFSMYRUKKRT-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.49
Rot. Bonds5

About 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine

6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine (PubChem CID 80872157) has the molecular formula C15H17Cl2N3S and a molecular weight of 342.30 g/mol. Its IUPAC name is 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
PubChem CID80872157
Molecular FormulaC15H17Cl2N3S
Molecular Weight342.30 g/mol
Exact Mass341.05
IUPAC Name6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
SMILESCCNc1ncnc(Sc2cc(Cl)ccc2Cl)c1C(C)C
InChIInChI=1S/C15H17Cl2N3S/c1-4-18-14-13(9(2)3)15(20-8-19-14)21-12-7-10(16)5-6-11(12)17/h5-9H,4H2,1-3H3,(H,18,19,20)
InChIKeyZDTKFSMYRUKKRT-UHFFFAOYSA-N
XLogP5.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine (CID 80872157) is 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine is CCNc1ncnc(Sc2cc(Cl)ccc2Cl)c1C(C)C.
What is the InChIKey of 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is ZDTKFSMYRUKKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3S/c1-4-18-14-13(9(2)3)15(20-8-19-14)21-12-7-10(16)5-6-11(12)17/h5-9H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine?
6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 342.30 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80872157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).