5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine

C13H11ClFN3S — CID 137019948

IUPAC5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine
SMILESC/N=C1\N=CC(Cl)C(c2c(F)sc3ccccc23)N1
InChIInChI=1S/C13H11ClFN3S/c1-16-13-17-6-8(14)11(18-13)10-7-4-2-3-5-9(7)19-12(10)15/h2-6,8,11H,1H3,(H,16,18)
InChIKeyLWCGBVFMWRTHMS-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.35
Rot. Bonds1

About 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine

5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine (PubChem CID 137019948) has the molecular formula C13H11ClFN3S and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine.

Molecular Properties

Compound Name5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine
PubChem CID137019948
Molecular FormulaC13H11ClFN3S
Molecular Weight295.77 g/mol
Exact Mass295.03
IUPAC Name5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine
SMILESC/N=C1\N=CC(Cl)C(c2c(F)sc3ccccc23)N1
InChIInChI=1S/C13H11ClFN3S/c1-16-13-17-6-8(14)11(18-13)10-7-4-2-3-5-9(7)19-12(10)15/h2-6,8,11H,1H3,(H,16,18)
InChIKeyLWCGBVFMWRTHMS-UHFFFAOYSA-N
XLogP3.35
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine
CID 142468841
4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
CID 115418076
bis(dibenzothiophene);ethane
CID 143921746
13-methyl-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2,4,6,10-pentaene
CID 142416250
2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
CID 80550933
4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 134330990
dibenzothiophene;methane
CID 162233710
2-(2-methyl-1-benzothiophen-3-yl)piperidine
CID 116987459
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
N-[2-(methylideneamino)-1-benzothiophen-3-yl]methanimine
CID 146181845
4-(2-methyl-1-benzothiophen-3-yl)cyclohexan-1-amine
CID 116987473
2-(1-benzothiophen-3-yl)-3-methylazetidine
CID 116822222

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine?
The IUPAC name of 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine (CID 137019948) is 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine.
What is the SMILES notation for 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine?
The canonical SMILES for 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine is C/N=C1\N=CC(Cl)C(c2c(F)sc3ccccc23)N1.
What is the InChIKey of 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine?
The InChIKey is LWCGBVFMWRTHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3S/c1-16-13-17-6-8(14)11(18-13)10-7-4-2-3-5-9(7)19-12(10)15/h2-6,8,11H,1H3,(H,16,18).
What are the key properties of 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine?
5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine has a molecular weight of 295.77 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine is sourced from PubChem (CID 137019948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).