2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde

C13H8N4OS — CID 113388624

IUPAC2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(Sc2ncnc3ccccc23)nc1
InChIInChI=1S/C13H8N4OS/c18-7-9-5-14-13(15-6-9)19-12-10-3-1-2-4-11(10)16-8-17-12/h1-8H
InChIKeyXDABDWOFKCNWHR-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.38
Rot. Bonds3

About 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde

2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 113388624) has the molecular formula C13H8N4OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde
PubChem CID113388624
Molecular FormulaC13H8N4OS
Molecular Weight268.30 g/mol
Exact Mass268.04
IUPAC Name2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(Sc2ncnc3ccccc23)nc1
InChIInChI=1S/C13H8N4OS/c18-7-9-5-14-13(15-6-9)19-12-10-3-1-2-4-11(10)16-8-17-12/h1-8H
InChIKeyXDABDWOFKCNWHR-UHFFFAOYSA-N
XLogP2.38
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-quinazolin-4-ylsulfanylpyridine-3-carbaldehyde
CID 80640178
2-quinazolin-4-ylsulfanylpyrimidin-5-amine
CID 61145477
4-(5-bromopyrimidin-4-yl)sulfanylquinazoline
CID 66319173
(5-quinazolin-4-ylsulfanyl-2-pyridinyl)methanamine
CID 115490289
4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde
CID 80693133
2-quinazolin-4-ylsulfanylphenol
CID 62026320
3-quinazolin-4-ylsulfanylcyclopent-2-en-1-one
CID 104788101
4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
CID 4851541
(3-quinazolin-4-ylsulfanylpyrazin-2-yl)methanamine
CID 62683489
4-(1H-1,2,4-triazol-5-ylsulfanyl)quinazoline
CID 164611705
3-quinazolin-4-ylsulfanylpyrazine-2-carboxylic acid
CID 62700957
4-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]quinazoline
CID 114047896

Frequently Asked Questions

What is the IUPAC name of 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde (CID 113388624) is 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde is O=Cc1cnc(Sc2ncnc3ccccc23)nc1.
What is the InChIKey of 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is XDABDWOFKCNWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS/c18-7-9-5-14-13(15-6-9)19-12-10-3-1-2-4-11(10)16-8-17-12/h1-8H.
What are the key properties of 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde?
2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 268.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinazolin-4-ylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 113388624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).