3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile

C19H12BrClN4OS — CID 50900017

IUPAC3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CN(c1ccc(Br)cc1)CS2
InChIInChI=1S/C19H12BrClN4OS/c20-13-3-7-15(8-4-13)24-10-25-18(26)16(9-22)17(23-19(25)27-11-24)12-1-5-14(21)6-2-12/h1-8H,10-11H2
InChIKeyGKVDOOZXSALZEG-UHFFFAOYSA-N
MW459.76 g/mol
LogP4.73
Rot. Bonds2

About 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile

3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (PubChem CID 50900017) has the molecular formula C19H12BrClN4OS and a molecular weight of 459.76 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
PubChem CID50900017
Molecular FormulaC19H12BrClN4OS
Molecular Weight459.76 g/mol
Exact Mass457.96
IUPAC Name3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CN(c1ccc(Br)cc1)CS2
InChIInChI=1S/C19H12BrClN4OS/c20-13-3-7-15(8-4-13)24-10-25-18(26)16(9-22)17(23-19(25)27-11-24)12-1-5-14(21)6-2-12/h1-8H,10-11H2
InChIKeyGKVDOOZXSALZEG-UHFFFAOYSA-N
XLogP4.73
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900112
7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 21232254
3-(4-bromophenyl)-6,7-diphenyl-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine
CID 101028744
7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 895073
3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900116
4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
CID 7747009
8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 17383271
7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974503
3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 42624866
8-(6-methyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 163699581
5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4905932
7-benzyl-3-(4-chlorophenyl)-2,4-dihydro-[1,2,4]triazino[3,2-b][1,3,5]thiadiazin-8-one
CID 166064762

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The IUPAC name of 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (CID 50900017) is 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The canonical SMILES for 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CN(c1ccc(Br)cc1)CS2.
What is the InChIKey of 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The InChIKey is GKVDOOZXSALZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4OS/c20-13-3-7-15(8-4-13)24-10-25-18(26)16(9-22)17(23-19(25)27-11-24)12-1-5-14(21)6-2-12/h1-8H,10-11H2.
What are the key properties of 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile has a molecular weight of 459.76 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is sourced from PubChem (CID 50900017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).