4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine

C14H16ClN3S — CID 167004709

IUPAC4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine
SMILESCC(C)(C)c1cc(Cl)nc(NSc2ccccc2)n1
InChIInChI=1S/C14H16ClN3S/c1-14(2,3)11-9-12(15)17-13(16-11)18-19-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,16,17,18)
InChIKeySGVCTKRNBPLLFF-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.55
Rot. Bonds3

About 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine

4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine (PubChem CID 167004709) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine
PubChem CID167004709
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine
SMILESCC(C)(C)c1cc(Cl)nc(NSc2ccccc2)n1
InChIInChI=1S/C14H16ClN3S/c1-14(2,3)11-9-12(15)17-13(16-11)18-19-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,16,17,18)
InChIKeySGVCTKRNBPLLFF-UHFFFAOYSA-N
XLogP4.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine (CID 167004709) is 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine is CC(C)(C)c1cc(Cl)nc(NSc2ccccc2)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine?
The InChIKey is SGVCTKRNBPLLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-14(2,3)11-9-12(15)17-13(16-11)18-19-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,16,17,18).
What are the key properties of 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine?
4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine has a molecular weight of 293.82 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 167004709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).