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

C17H17N5O3S — CID 50900116

IUPAC3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESCC(C)CN1CSc2nc(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2C1
InChIInChI=1S/C17H17N5O3S/c1-11(2)8-20-9-21-16(23)14(7-18)15(19-17(21)26-10-20)12-3-5-13(6-4-12)22(24)25/h3-6,11H,8-10H2,1-2H3
InChIKeyFHGQBCSAMCMDIA-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.67
Rot. Bonds4

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

3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (PubChem CID 50900116) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.

Molecular Properties

Compound Name3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
PubChem CID50900116
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESCC(C)CN1CSc2nc(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2C1
InChIInChI=1S/C17H17N5O3S/c1-11(2)8-20-9-21-16(23)14(7-18)15(19-17(21)26-10-20)12-3-5-13(6-4-12)22(24)25/h3-6,11H,8-10H2,1-2H3
InChIKeyFHGQBCSAMCMDIA-UHFFFAOYSA-N
XLogP2.67
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
CID 7747009
3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900017
8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900112
7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974503
14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile
CID 169494308
7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 895073
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
(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135156465
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 135872784
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 43145864

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The IUPAC name of 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (CID 50900116) is 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.
What is the SMILES notation for 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The canonical SMILES for 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is CC(C)CN1CSc2nc(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2C1.
What is the InChIKey of 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The InChIKey is FHGQBCSAMCMDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-11(2)8-20-9-21-16(23)14(7-18)15(19-17(21)26-10-20)12-3-5-13(6-4-12)22(24)25/h3-6,11H,8-10H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile has a molecular weight of 371.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-8-(4-nitrophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is sourced from PubChem (CID 50900116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).