5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine

C12H16N6S2 — CID 121000663

IUPAC5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(CSSCc2cnc(C)nc2N)c(N)n1
InChIInChI=1S/C12H16N6S2/c1-7-15-3-9(11(13)17-7)5-19-20-6-10-4-16-8(2)18-12(10)14/h3-4H,5-6H2,1-2H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyDLTPNXQHKJNNNI-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.13
Rot. Bonds5

About 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine

5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 121000663) has the molecular formula C12H16N6S2 and a molecular weight of 308.44 g/mol. Its IUPAC name is 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine
PubChem CID121000663
Molecular FormulaC12H16N6S2
Molecular Weight308.44 g/mol
Exact Mass308.09
IUPAC Name5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(CSSCc2cnc(C)nc2N)c(N)n1
InChIInChI=1S/C12H16N6S2/c1-7-15-3-9(11(13)17-7)5-19-20-6-10-4-16-8(2)18-12(10)14/h3-4H,5-6H2,1-2H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyDLTPNXQHKJNNNI-UHFFFAOYSA-N
XLogP2.13
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine (CID 121000663) is 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(CSSCc2cnc(C)nc2N)c(N)n1.
What is the InChIKey of 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is DLTPNXQHKJNNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S2/c1-7-15-3-9(11(13)17-7)5-19-20-6-10-4-16-8(2)18-12(10)14/h3-4H,5-6H2,1-2H3,(H2,13,15,17)(H2,14,16,18).
What are the key properties of 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine?
5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 308.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-amino-2-methylpyrimidin-5-yl)methyldisulfanyl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 121000663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).