4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde

C11H7ClN6OS — CID 80726670

IUPAC4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2ncnc3nc[nH]c23)n1
InChIInChI=1S/C11H7ClN6OS/c1-5-17-8(12)6(2-19)10(18-5)20-11-7-9(14-3-13-7)15-4-16-11/h2-4H,1H3,(H,13,14,15,16)
InChIKeyVXQQSUCLUGLXKK-UHFFFAOYSA-N
MW306.74 g/mol
LogP2.07
Rot. Bonds3

About 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde (PubChem CID 80726670) has the molecular formula C11H7ClN6OS and a molecular weight of 306.74 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde
PubChem CID80726670
Molecular FormulaC11H7ClN6OS
Molecular Weight306.74 g/mol
Exact Mass306.01
IUPAC Name4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2ncnc3nc[nH]c23)n1
InChIInChI=1S/C11H7ClN6OS/c1-5-17-8(12)6(2-19)10(18-5)20-11-7-9(14-3-13-7)15-4-16-11/h2-4H,1H3,(H,13,14,15,16)
InChIKeyVXQQSUCLUGLXKK-UHFFFAOYSA-N
XLogP2.07
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde
CID 107780792
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine
CID 5359277
5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077091
4-chloro-2-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
CID 80726097
[2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 80922991
6-[(6-chloro-2-pyridinyl)sulfanyl]-7H-purine
CID 63588245
6-chloro-7H-purine;propan-2-one
CID 87503855
[5-chloro-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-yl]hydrazine
CID 80922564
4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
CID 80725525
4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
CID 80726765
3-(7H-purin-6-ylsulfanyl)quinoxalin-2-amine
CID 102988888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde (CID 80726670) is 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Sc2ncnc3nc[nH]c23)n1.
What is the InChIKey of 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde?
The InChIKey is VXQQSUCLUGLXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6OS/c1-5-17-8(12)6(2-19)10(18-5)20-11-7-9(14-3-13-7)15-4-16-11/h2-4H,1H3,(H,13,14,15,16).
What are the key properties of 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde has a molecular weight of 306.74 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).