(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate

C19H13Cl2FN2O2S — CID 39867930

IUPAC(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate
SMILESCc1cc(OC(=O)c2nc(SCc3ccccc3F)ncc2Cl)ccc1Cl
InChIInChI=1S/C19H13Cl2FN2O2S/c1-11-8-13(6-7-14(11)20)26-18(25)17-15(21)9-23-19(24-17)27-10-12-4-2-3-5-16(12)22/h2-9H,10H2,1H3
InChIKeyPCWJUMKNOJTHRO-UHFFFAOYSA-N
MW423.30 g/mol
LogP5.74
Rot. Bonds5

About (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate

(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate (PubChem CID 39867930) has the molecular formula C19H13Cl2FN2O2S and a molecular weight of 423.30 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate
PubChem CID39867930
Molecular FormulaC19H13Cl2FN2O2S
Molecular Weight423.30 g/mol
Exact Mass422.01
IUPAC Name(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate
SMILESCc1cc(OC(=O)c2nc(SCc3ccccc3F)ncc2Cl)ccc1Cl
InChIInChI=1S/C19H13Cl2FN2O2S/c1-11-8-13(6-7-14(11)20)26-18(25)17-15(21)9-23-19(24-17)27-10-12-4-2-3-5-16(12)22/h2-9H,10H2,1H3
InChIKeyPCWJUMKNOJTHRO-UHFFFAOYSA-N
XLogP5.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
CID 45132892
5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119370
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119440
(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867242
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35579565
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate?
The IUPAC name of (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate (CID 39867930) is (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate?
The canonical SMILES for (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate is Cc1cc(OC(=O)c2nc(SCc3ccccc3F)ncc2Cl)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate?
The InChIKey is PCWJUMKNOJTHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN2O2S/c1-11-8-13(6-7-14(11)20)26-18(25)17-15(21)9-23-19(24-17)27-10-12-4-2-3-5-16(12)22/h2-9H,10H2,1H3.
What are the key properties of (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate?
(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate has a molecular weight of 423.30 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 39867930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).