benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine

C13H15N3OS — CID 142928859

IUPACbenzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1ncc(C)c(N)n1.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H9N3S/c8-6-7-4-2-1-3-5-7;1-4-3-8-6(10-2)9-5(4)7/h1-6H;3H,1-2H3,(H2,7,8,9)
InChIKeyCYKOCSHEYIAMLX-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.59
Rot. Bonds2

About benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine

benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 142928859) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Namebenzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID142928859
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Namebenzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1ncc(C)c(N)n1.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H9N3S/c8-6-7-4-2-1-3-5-7;1-4-3-8-6(10-2)9-5(4)7/h1-6H;3H,1-2H3,(H2,7,8,9)
InChIKeyCYKOCSHEYIAMLX-UHFFFAOYSA-N
XLogP2.59
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;ethane
CID 54495732
benzaldehyde;methanethiol
CID 142053607
benzaldehyde;formamide
CID 87258384
5-methyl-2,4-bis(methylsulfanyl)pyrimidine
CID 11401210
benzaldehyde;hydrate
CID 86741597
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;naphthalene;hydroiodide
CID 174808118
4-amino-6-methyl-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 22280343
benzaldehyde;ethene
CID 22005957
benzaldehyde;oxophosphane;1,3,5-trimethylbenzene
CID 174455120
5-methyl-2-(2-phenylethyl)pyrimidin-4-amine
CID 11608193
benzaldehyde;4-methoxyaniline
CID 159915454

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine (CID 142928859) is benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine is CSc1ncc(C)c(N)n1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is CYKOCSHEYIAMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C6H9N3S/c8-6-7-4-2-1-3-5-7;1-4-3-8-6(10-2)9-5(4)7/h1-6H;3H,1-2H3,(H2,7,8,9).
What are the key properties of benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine?
benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 261.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;5-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 142928859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).