2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C22H13ClF3N3O2S — CID 18866117

IUPAC2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)NC1=O
InChIInChI=1S/C22H13ClF3N3O2S/c23-16-7-6-12(22(24,25)26)10-14(16)17-8-9-18(31-17)19-28-20(30)15(11-27)21(32)29(19)13-4-2-1-3-5-13/h1-10,19,32H,(H,28,30)
InChIKeySHSGOWRQUGUNOY-UHFFFAOYSA-N
MW475.88 g/mol
LogP5.92
Rot. Bonds3

About 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866117) has the molecular formula C22H13ClF3N3O2S and a molecular weight of 475.88 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866117
Molecular FormulaC22H13ClF3N3O2S
Molecular Weight475.88 g/mol
Exact Mass475.04
IUPAC Name2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)NC1=O
InChIInChI=1S/C22H13ClF3N3O2S/c23-16-7-6-12(22(24,25)26)10-14(16)17-8-9-18(31-17)19-28-20(30)15(11-27)21(32)29(19)13-4-2-1-3-5-13/h1-10,19,32H,(H,28,30)
InChIKeySHSGOWRQUGUNOY-UHFFFAOYSA-N
XLogP5.92
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.88
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866117) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)NC1=O.
What is the InChIKey of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is SHSGOWRQUGUNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O2S/c23-16-7-6-12(22(24,25)26)10-14(16)17-8-9-18(31-17)19-28-20(30)15(11-27)21(32)29(19)13-4-2-1-3-5-13/h1-10,19,32H,(H,28,30).
What are the key properties of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 475.88 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).