4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde

C18H14ClN3O2S — CID 59639611

IUPAC4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2ccccc2Cl)c(C=O)c(Oc2ccccc2)n1
InChIInChI=1S/C18H14ClN3O2S/c1-25-18-21-16(20-15-10-6-5-9-14(15)19)13(11-23)17(22-18)24-12-7-3-2-4-8-12/h2-11H,1H3,(H,20,21,22)
InChIKeyDHEVFRZGQQHKLH-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.20
Rot. Bonds6

About 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde

4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde (PubChem CID 59639611) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde
PubChem CID59639611
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2ccccc2Cl)c(C=O)c(Oc2ccccc2)n1
InChIInChI=1S/C18H14ClN3O2S/c1-25-18-21-16(20-15-10-6-5-9-14(15)19)13(11-23)17(22-18)24-12-7-3-2-4-8-12/h2-11H,1H3,(H,20,21,22)
InChIKeyDHEVFRZGQQHKLH-UHFFFAOYSA-N
XLogP5.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 66893539
6-chloro-N-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545283
4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
CID 155664577
2-chloro-6-phenoxybenzaldehyde
CID 18663602
4-[benzyl(3-oxopropyl)amino]-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 89026717
4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde
CID 80732979
5-bromo-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 121006304
6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19147998
methyl 5-amino-6-(2-chloroanilino)pyridine-2-carboxylate
CID 114405187
N-(2,3-dichlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22530963
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde (CID 59639611) is 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde is CSc1nc(Nc2ccccc2Cl)c(C=O)c(Oc2ccccc2)n1.
What is the InChIKey of 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde?
The InChIKey is DHEVFRZGQQHKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-25-18-21-16(20-15-10-6-5-9-14(15)19)13(11-23)17(22-18)24-12-7-3-2-4-8-12/h2-11H,1H3,(H,20,21,22).
What are the key properties of 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde?
4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde has a molecular weight of 371.85 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde is sourced from PubChem (CID 59639611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).