6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine

C16H20ClN3S — CID 80872135

IUPAC6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Sc2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C16H20ClN3S/c1-4-9-18-15-14(11(2)3)16(20-10-19-15)21-13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyALTKVBQEVGVBOQ-UHFFFAOYSA-N
MW321.88 g/mol
LogP5.23
Rot. Bonds6

About 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine

6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 80872135) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID80872135
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Sc2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C16H20ClN3S/c1-4-9-18-15-14(11(2)3)16(20-10-19-15)21-13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyALTKVBQEVGVBOQ-UHFFFAOYSA-N
XLogP5.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine (CID 80872135) is 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine is CCCNc1ncnc(Sc2ccc(Cl)cc2)c1C(C)C.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is ALTKVBQEVGVBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-4-9-18-15-14(11(2)3)16(20-10-19-15)21-13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine?
6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 321.88 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80872135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).