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

C18H14BrN3O2S — CID 3158807

IUPAC2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1
InChIInChI=1S/C18H14BrN3O2S/c1-24-14-7-5-13(6-8-14)22-16(11-3-2-4-12(19)9-11)21-17(23)15(10-20)18(22)25/h2-9,16,25H,1H3,(H,21,23)
InChIKeyYRJFSYYMFJOESE-UHFFFAOYSA-N
MW416.30 g/mol
LogP3.76
Rot. Bonds3

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

2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3158807) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3158807
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1
InChIInChI=1S/C18H14BrN3O2S/c1-24-14-7-5-13(6-8-14)22-16(11-3-2-4-12(19)9-11)21-17(23)15(10-20)18(22)25/h2-9,16,25H,1H3,(H,21,23)
InChIKeyYRJFSYYMFJOESE-UHFFFAOYSA-N
XLogP3.76
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-{2-[(3-bromobenzyl)amino]phenoxy}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
CID 4588982
4-Mercapto-5-(4-methoxyphenyl)-2-oxo-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
CID 972821
2-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-4-oxo-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3158805
N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 2822857
3-Benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 2821958
1-(4-Methoxyphenyl)-4-oxo-2-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3158802
4-(4-bromophenyl)-1-(4-methoxyphenyl)-1,3-dihydro-2H-imidazol-2-one
CID 4082253
3-[4-[(3-Bromophenyl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 141953273
3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4815957
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214682
(E)-3-(3-bromo-4-fluorophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7972187
2-(4-Fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18824163

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3158807) is 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is YRJFSYYMFJOESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-24-14-7-5-13(6-8-14)22-16(11-3-2-4-12(19)9-11)21-17(23)15(10-20)18(22)25/h2-9,16,25H,1H3,(H,21,23).
What are the key properties of 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 416.30 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3158807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).