6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine

C13H13Cl2N3S — CID 80963744

IUPAC6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(N)cc(Sc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H13Cl2N3S/c1-7(2)13-17-11(16)6-12(18-13)19-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H2,16,17,18)
InChIKeyXDVBSJAWWRJNRO-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.64
Rot. Bonds3

About 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine

6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 80963744) has the molecular formula C13H13Cl2N3S and a molecular weight of 314.24 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
PubChem CID80963744
Molecular FormulaC13H13Cl2N3S
Molecular Weight314.24 g/mol
Exact Mass313.02
IUPAC Name6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(N)cc(Sc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H13Cl2N3S/c1-7(2)13-17-11(16)6-12(18-13)19-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H2,16,17,18)
InChIKeyXDVBSJAWWRJNRO-UHFFFAOYSA-N
XLogP4.64
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine (CID 80963744) is 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(N)cc(Sc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is XDVBSJAWWRJNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3S/c1-7(2)13-17-11(16)6-12(18-13)19-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H2,16,17,18).
What are the key properties of 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine?
6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 314.24 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80963744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).