6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine

C13H22ClN5S — CID 13151104

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine
SMILESCSc1c(Cl)nc(N2CCN(C)CC2)nc1NC(C)C
InChIInChI=1S/C13H22ClN5S/c1-9(2)15-12-10(20-4)11(14)16-13(17-12)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyRGCSAUDPKUQLDG-UHFFFAOYSA-N
MW315.87 g/mol
LogP2.42
Rot. Bonds4

About 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine

6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine (PubChem CID 13151104) has the molecular formula C13H22ClN5S and a molecular weight of 315.87 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine
PubChem CID13151104
Molecular FormulaC13H22ClN5S
Molecular Weight315.87 g/mol
Exact Mass315.13
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine
SMILESCSc1c(Cl)nc(N2CCN(C)CC2)nc1NC(C)C
InChIInChI=1S/C13H22ClN5S/c1-9(2)15-12-10(20-4)11(14)16-13(17-12)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyRGCSAUDPKUQLDG-UHFFFAOYSA-N
XLogP2.42
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine (CID 13151104) is 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine is CSc1c(Cl)nc(N2CCN(C)CC2)nc1NC(C)C.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine?
The InChIKey is RGCSAUDPKUQLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5S/c1-9(2)15-12-10(20-4)11(14)16-13(17-12)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine has a molecular weight of 315.87 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 13151104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).