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

C21H13ClN4O4S — CID 3313640

IUPAC2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O
InChIInChI=1S/C21H13ClN4O4S/c22-16-10-13(26(28)29)6-7-14(16)17-8-9-18(30-17)19-24-20(27)15(11-23)21(31)25(19)12-4-2-1-3-5-12/h1-10,19,31H,(H,24,27)
InChIKeyUURIDEGFMHPWLW-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.81
Rot. Bonds4

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

2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3313640) has the molecular formula C21H13ClN4O4S and a molecular weight of 452.88 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3313640
Molecular FormulaC21H13ClN4O4S
Molecular Weight452.88 g/mol
Exact Mass452.03
IUPAC Name2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O
InChIInChI=1S/C21H13ClN4O4S/c22-16-10-13(26(28)29)6-7-14(16)17-8-9-18(30-17)19-24-20(27)15(11-23)21(31)25(19)12-4-2-1-3-5-12/h1-10,19,31H,(H,24,27)
InChIKeyUURIDEGFMHPWLW-UHFFFAOYSA-N
XLogP4.81
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3313640) is 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O.
What is the InChIKey of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is UURIDEGFMHPWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O4S/c22-16-10-13(26(28)29)6-7-14(16)17-8-9-18(30-17)19-24-20(27)15(11-23)21(31)25(19)12-4-2-1-3-5-12/h1-10,19,31H,(H,24,27).
What are the key properties of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 452.88 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3313640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).