2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C21H14BrN3OS — CID 18866438

IUPAC2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2cccc3ccccc23)C(c2cccc(Br)c2)NC1=O
InChIInChI=1S/C21H14BrN3OS/c22-15-8-3-7-14(11-15)19-24-20(26)17(12-23)21(27)25(19)18-10-4-6-13-5-1-2-9-16(13)18/h1-11,19,27H,(H,24,26)
InChIKeyYHIBTKUQCLHNBZ-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.90
Rot. Bonds2

About 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866438) has the molecular formula C21H14BrN3OS and a molecular weight of 436.33 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866438
Molecular FormulaC21H14BrN3OS
Molecular Weight436.33 g/mol
Exact Mass435.00
IUPAC Name2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2cccc3ccccc23)C(c2cccc(Br)c2)NC1=O
InChIInChI=1S/C21H14BrN3OS/c22-15-8-3-7-14(11-15)19-24-20(26)17(12-23)21(27)25(19)18-10-4-6-13-5-1-2-9-16(13)18/h1-11,19,27H,(H,24,26)
InChIKeyYHIBTKUQCLHNBZ-UHFFFAOYSA-N
XLogP4.90
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866438) is 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2cccc3ccccc23)C(c2cccc(Br)c2)NC1=O.
What is the InChIKey of 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is YHIBTKUQCLHNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3OS/c22-15-8-3-7-14(11-15)19-24-20(26)17(12-23)21(27)25(19)18-10-4-6-13-5-1-2-9-16(13)18/h1-11,19,27H,(H,24,26).
What are the key properties of 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 436.33 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).