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

C20H15ClN4OS — CID 50900112

IUPAC8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESCc1cccc(N2CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)n3C2)c1
InChIInChI=1S/C20H15ClN4OS/c1-13-3-2-4-16(9-13)24-11-25-19(26)17(10-22)18(23-20(25)27-12-24)14-5-7-15(21)8-6-14/h2-9H,11-12H2,1H3
InChIKeyBUHZPLAEHUPVBF-UHFFFAOYSA-N
MW394.89 g/mol
LogP4.27
Rot. Bonds2

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

8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (PubChem CID 50900112) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
PubChem CID50900112
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESCc1cccc(N2CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)n3C2)c1
InChIInChI=1S/C20H15ClN4OS/c1-13-3-2-4-16(9-13)24-11-25-19(26)17(10-22)18(23-20(25)27-12-24)14-5-7-15(21)8-6-14/h2-9H,11-12H2,1H3
InChIKeyBUHZPLAEHUPVBF-UHFFFAOYSA-N
XLogP4.27
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 54.27
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

3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900017
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
7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974503
8-(6-methyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 163699581
8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 17383271
8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135181629
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857887
5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4905932
6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 166990364

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The IUPAC name of 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (CID 50900112) is 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.
What is the SMILES notation for 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The canonical SMILES for 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is Cc1cccc(N2CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)n3C2)c1.
What is the InChIKey of 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The InChIKey is BUHZPLAEHUPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c1-13-3-2-4-16(9-13)24-11-25-19(26)17(10-22)18(23-20(25)27-12-24)14-5-7-15(21)8-6-14/h2-9H,11-12H2,1H3.
What are the key properties of 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile has a molecular weight of 394.89 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is sourced from PubChem (CID 50900112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).