2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde

C11H15N3O2S — CID 87628203

IUPAC2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(NC2CCOCC2)n1
InChIInChI=1S/C11H15N3O2S/c1-17-11-12-6-8(7-15)10(14-11)13-9-2-4-16-5-3-9/h6-7,9H,2-5H2,1H3,(H,12,13,14)
InChIKeyZGOGUWORGKHQKL-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.60
Rot. Bonds4

About 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde

2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde (PubChem CID 87628203) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
PubChem CID87628203
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(NC2CCOCC2)n1
InChIInChI=1S/C11H15N3O2S/c1-17-11-12-6-8(7-15)10(14-11)13-9-2-4-16-5-3-9/h6-7,9H,2-5H2,1H3,(H,12,13,14)
InChIKeyZGOGUWORGKHQKL-UHFFFAOYSA-N
XLogP1.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde (CID 87628203) is 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(NC2CCOCC2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
The InChIKey is ZGOGUWORGKHQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-17-11-12-6-8(7-15)10(14-11)13-9-2-4-16-5-3-9/h6-7,9H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde has a molecular weight of 253.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87628203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).