8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C14H10BrN3OS — CID 17383271

IUPAC8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESN#Cc1c(-c2cccc(Br)c2)nc2n(c1=O)CCCS2
InChIInChI=1S/C14H10BrN3OS/c15-10-4-1-3-9(7-10)12-11(8-16)13(19)18-5-2-6-20-14(18)17-12/h1,3-4,7H,2,5-6H2
InChIKeyLOFXAKVCGLYZFI-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.04
Rot. Bonds1

About 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 17383271) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID17383271
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESN#Cc1c(-c2cccc(Br)c2)nc2n(c1=O)CCCS2
InChIInChI=1S/C14H10BrN3OS/c15-10-4-1-3-9(7-10)12-11(8-16)13(19)18-5-2-6-20-14(18)17-12/h1,3-4,7H,2,5-6H2
InChIKeyLOFXAKVCGLYZFI-UHFFFAOYSA-N
XLogP3.04
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(6-methyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 163699581
7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 895073
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-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
CID 7747009
8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135181704
6-imino-8-phenyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 10587973
7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974503
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
3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900017
7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 21232254
(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 163575788

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 17383271) is 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is N#Cc1c(-c2cccc(Br)c2)nc2n(c1=O)CCCS2.
What is the InChIKey of 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is LOFXAKVCGLYZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-10-4-1-3-9(7-10)12-11(8-16)13(19)18-5-2-6-20-14(18)17-12/h1,3-4,7H,2,5-6H2.
What are the key properties of 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 348.23 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 17383271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).