2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal

C15H25N3O2S — CID 143911442

IUPAC2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal
SMILESCCC(CC)N(C)c1nc(S(C)=O)ncc1C(C)(C)C=O
InChIInChI=1S/C15H25N3O2S/c1-7-11(8-2)18(5)13-12(15(3,4)10-19)9-16-14(17-13)21(6)20/h9-11H,7-8H2,1-6H3
InChIKeyIOKQYHIUDSOUCH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.32
Rot. Bonds7

About 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal

2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal (PubChem CID 143911442) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal.

Molecular Properties

Compound Name2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal
PubChem CID143911442
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal
SMILESCCC(CC)N(C)c1nc(S(C)=O)ncc1C(C)(C)C=O
InChIInChI=1S/C15H25N3O2S/c1-7-11(8-2)18(5)13-12(15(3,4)10-19)9-16-14(17-13)21(6)20/h9-11H,7-8H2,1-6H3
InChIKeyIOKQYHIUDSOUCH-UHFFFAOYSA-N
XLogP2.32
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal?
The IUPAC name of 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal (CID 143911442) is 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal.
What is the SMILES notation for 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal?
The canonical SMILES for 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal is CCC(CC)N(C)c1nc(S(C)=O)ncc1C(C)(C)C=O.
What is the InChIKey of 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal?
The InChIKey is IOKQYHIUDSOUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-7-11(8-2)18(5)13-12(15(3,4)10-19)9-16-14(17-13)21(6)20/h9-11H,7-8H2,1-6H3.
What are the key properties of 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal?
2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal has a molecular weight of 311.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal is sourced from PubChem (CID 143911442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).