2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine

C16H23N7S — CID 50968383

IUPAC2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine
SMILESCCSc1ncc(CN2CCN(c3ncc(C)c(N)n3)CC2)cn1
InChIInChI=1S/C16H23N7S/c1-3-24-16-19-9-13(10-20-16)11-22-4-6-23(7-5-22)15-18-8-12(2)14(17)21-15/h8-10H,3-7,11H2,1-2H3,(H2,17,18,21)
InChIKeyGSDWIQYXVHLGSM-UHFFFAOYSA-N
MW345.48 g/mol
LogP1.59
Rot. Bonds5

About 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine

2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine (PubChem CID 50968383) has the molecular formula C16H23N7S and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine
PubChem CID50968383
Molecular FormulaC16H23N7S
Molecular Weight345.48 g/mol
Exact Mass345.17
IUPAC Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine
SMILESCCSc1ncc(CN2CCN(c3ncc(C)c(N)n3)CC2)cn1
InChIInChI=1S/C16H23N7S/c1-3-24-16-19-9-13(10-20-16)11-22-4-6-23(7-5-22)15-18-8-12(2)14(17)21-15/h8-10H,3-7,11H2,1-2H3,(H2,17,18,21)
InChIKeyGSDWIQYXVHLGSM-UHFFFAOYSA-N
XLogP1.59
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine?
The IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine (CID 50968383) is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine is CCSc1ncc(CN2CCN(c3ncc(C)c(N)n3)CC2)cn1.
What is the InChIKey of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine?
The InChIKey is GSDWIQYXVHLGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7S/c1-3-24-16-19-9-13(10-20-16)11-22-4-6-23(7-5-22)15-18-8-12(2)14(17)21-15/h8-10H,3-7,11H2,1-2H3,(H2,17,18,21).
What are the key properties of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine?
2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine has a molecular weight of 345.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 50968383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).