(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate

C18H11ClF2N2O4S — CID 39867650

IUPAC(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESO=C(Oc1ccccc1F)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl
InChIInChI=1S/C18H11ClF2N2O4S/c19-13-9-22-18(28(25,26)10-11-5-7-12(20)8-6-11)23-16(13)17(24)27-15-4-2-1-3-14(15)21/h1-9H,10H2
InChIKeyDBAYEHOKXYVMCH-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.60
Rot. Bonds5

About (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate

(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (PubChem CID 39867650) has the molecular formula C18H11ClF2N2O4S and a molecular weight of 424.81 g/mol. Its IUPAC name is (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
PubChem CID39867650
Molecular FormulaC18H11ClF2N2O4S
Molecular Weight424.81 g/mol
Exact Mass424.01
IUPAC Name(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESO=C(Oc1ccccc1F)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl
InChIInChI=1S/C18H11ClF2N2O4S/c19-13-9-22-18(28(25,26)10-11-5-7-12(20)8-6-11)23-16(13)17(24)27-15-4-2-1-3-14(15)21/h1-9H,10H2
InChIKeyDBAYEHOKXYVMCH-UHFFFAOYSA-N
XLogP3.60
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867242
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 18879984
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(4-acetyl-3-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867743
(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39868233

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The IUPAC name of (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (CID 39867650) is (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The canonical SMILES for (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is O=C(Oc1ccccc1F)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl.
What is the InChIKey of (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The InChIKey is DBAYEHOKXYVMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N2O4S/c19-13-9-22-18(28(25,26)10-11-5-7-12(20)8-6-11)23-16(13)17(24)27-15-4-2-1-3-14(15)21/h1-9H,10H2.
What are the key properties of (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate has a molecular weight of 424.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 39867650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).