6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine

C12H22N4OS — CID 113488418

IUPAC6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCCS(C)=O)c1C(C)C
InChIInChI=1S/C12H22N4OS/c1-9(2)10-11(13-3)15-8-16-12(10)14-6-5-7-18(4)17/h8-9H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyLBWQUFALIGLXJB-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.82
Rot. Bonds7

About 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine

6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 113488418) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine
PubChem CID113488418
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCCS(C)=O)c1C(C)C
InChIInChI=1S/C12H22N4OS/c1-9(2)10-11(13-3)15-8-16-12(10)14-6-5-7-18(4)17/h8-9H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyLBWQUFALIGLXJB-UHFFFAOYSA-N
XLogP1.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine (CID 113488418) is 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine is CNc1ncnc(NCCCS(C)=O)c1C(C)C.
What is the InChIKey of 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is LBWQUFALIGLXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-9(2)10-11(13-3)15-8-16-12(10)14-6-5-7-18(4)17/h8-9H,5-7H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine?
6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 270.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 113488418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).