4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde

C17H13N3OS — CID 135077479

IUPAC4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Nc2ccccc2)ncnc1Sc1ccccc1
InChIInChI=1S/C17H13N3OS/c21-11-15-16(20-13-7-3-1-4-8-13)18-12-19-17(15)22-14-9-5-2-6-10-14/h1-12H,(H,18,19,20)
InChIKeyDCIIGKTZHUBPKL-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.18
Rot. Bonds5

About 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde

4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 135077479) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde
PubChem CID135077479
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Nc2ccccc2)ncnc1Sc1ccccc1
InChIInChI=1S/C17H13N3OS/c21-11-15-16(20-13-7-3-1-4-8-13)18-12-19-17(15)22-14-9-5-2-6-10-14/h1-12H,(H,18,19,20)
InChIKeyDCIIGKTZHUBPKL-UHFFFAOYSA-N
XLogP4.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.18
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 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde (CID 135077479) is 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde is O=Cc1c(Nc2ccccc2)ncnc1Sc1ccccc1.
What is the InChIKey of 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is DCIIGKTZHUBPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c21-11-15-16(20-13-7-3-1-4-8-13)18-12-19-17(15)22-14-9-5-2-6-10-14/h1-12H,(H,18,19,20).
What are the key properties of 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde?
4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 307.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 135077479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).