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

C13H22ClN5S — CID 3042446

IUPAC4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine
SMILESCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C13H22ClN5S/c1-4-5-15-13-16-11(14)10(20-3)12(17-13)19-8-6-18(2)7-9-19/h4-9H2,1-3H3,(H,15,16,17)
InChIKeyVRTLVQBYJDHJLS-UHFFFAOYSA-N
MW315.87 g/mol
LogP2.43
Rot. Bonds5

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

4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine (PubChem CID 3042446) has the molecular formula C13H22ClN5S and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine
PubChem CID3042446
Molecular FormulaC13H22ClN5S
Molecular Weight315.87 g/mol
Exact Mass315.13
IUPAC Name4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine
SMILESCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C13H22ClN5S/c1-4-5-15-13-16-11(14)10(20-3)12(17-13)19-8-6-18(2)7-9-19/h4-9H2,1-3H3,(H,15,16,17)
InChIKeyVRTLVQBYJDHJLS-UHFFFAOYSA-N
XLogP2.43
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine?
The IUPAC name of 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine (CID 3042446) is 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine is CCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1.
What is the InChIKey of 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine?
The InChIKey is VRTLVQBYJDHJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5S/c1-4-5-15-13-16-11(14)10(20-3)12(17-13)19-8-6-18(2)7-9-19/h4-9H2,1-3H3,(H,15,16,17).
What are the key properties of 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine?
4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine has a molecular weight of 315.87 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine is sourced from PubChem (CID 3042446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).