4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde

C6H4Cl2N2OS — CID 4614004

IUPAC4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3
InChIKeyMRHGOAKYYORQGQ-UHFFFAOYSA-N
MW223.08 g/mol
LogP2.32
Rot. Bonds2

About 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde

4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 4614004) has the molecular formula C6H4Cl2N2OS and a molecular weight of 223.08 g/mol. Its IUPAC name is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID4614004
Molecular FormulaC6H4Cl2N2OS
Molecular Weight223.08 g/mol
Exact Mass221.94
IUPAC Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3
InChIKeyMRHGOAKYYORQGQ-UHFFFAOYSA-N
XLogP2.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4,6-dichloropyrimidine-5-carboxaldehyde
CID 265546
4,6-Dichloro-5-pyrimidinecarbaldehyde
CID 819691
2,4,6-Trichloro-5-pyrimidinecarboxaldehyde
CID 10932746
4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
CID 22053577
4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 59419386
Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 533817
4,6-Dichloro-2-methylpyrimidine-5-carbaldehyde
CID 23035630
4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carboxamide
CID 70700377
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonyl chloride
CID 72699144
4-Amino-2,6-dichloropyrimidine-5-carbaldehyde
CID 45790851
4,6-Dichloro-2-methylthio-pyrimidine-5-carboxylic acid
CID 86643708

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 4614004) is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1nc(Cl)c(C=O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is MRHGOAKYYORQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3.
What are the key properties of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde?
4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 223.08 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 4614004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).