2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde

C10H15N3OS — CID 87300166

IUPAC2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde
SMILESCSc1ncc(CC=O)c(NC(C)C)n1
InChIInChI=1S/C10H15N3OS/c1-7(2)12-9-8(4-5-14)6-11-10(13-9)15-3/h5-7H,4H2,1-3H3,(H,11,12,13)
InChIKeyGYYIVBKXZMAOGW-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.76
Rot. Bonds5

About 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde

2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde (PubChem CID 87300166) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde
PubChem CID87300166
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde
SMILESCSc1ncc(CC=O)c(NC(C)C)n1
InChIInChI=1S/C10H15N3OS/c1-7(2)12-9-8(4-5-14)6-11-10(13-9)15-3/h5-7H,4H2,1-3H3,(H,11,12,13)
InChIKeyGYYIVBKXZMAOGW-UHFFFAOYSA-N
XLogP1.76
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde (CID 87300166) is 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde is CSc1ncc(CC=O)c(NC(C)C)n1.
What is the InChIKey of 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
The InChIKey is GYYIVBKXZMAOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-7(2)12-9-8(4-5-14)6-11-10(13-9)15-3/h5-7H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde has a molecular weight of 225.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfanyl-4-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 87300166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).