4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine

C12H20ClN5S — CID 88707404

IUPAC4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine
SMILESCSc1nc(NC(C)C)nc(Cl)c1N1CCNCC1
InChIInChI=1S/C12H20ClN5S/c1-8(2)15-12-16-10(13)9(11(17-12)19-3)18-6-4-14-5-7-18/h8,14H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyXYFXNIVJFGHVIM-UHFFFAOYSA-N
MW301.85 g/mol
LogP2.08
Rot. Bonds4

About 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine

4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine (PubChem CID 88707404) has the molecular formula C12H20ClN5S and a molecular weight of 301.85 g/mol. Its IUPAC name is 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine
PubChem CID88707404
Molecular FormulaC12H20ClN5S
Molecular Weight301.85 g/mol
Exact Mass301.11
IUPAC Name4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine
SMILESCSc1nc(NC(C)C)nc(Cl)c1N1CCNCC1
InChIInChI=1S/C12H20ClN5S/c1-8(2)15-12-16-10(13)9(11(17-12)19-3)18-6-4-14-5-7-18/h8,14H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyXYFXNIVJFGHVIM-UHFFFAOYSA-N
XLogP2.08
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.85
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine (CID 88707404) is 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine is CSc1nc(NC(C)C)nc(Cl)c1N1CCNCC1.
What is the InChIKey of 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is XYFXNIVJFGHVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5S/c1-8(2)15-12-16-10(13)9(11(17-12)19-3)18-6-4-14-5-7-18/h8,14H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine?
4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 301.85 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylsulfanyl-5-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 88707404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).