4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

C20H16ClN7O2S — CID 130338615

IUPAC4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C20H16ClN7O2S/c1-12(26-19-14(10-22)18(23)24-11-25-19)20-27-16-9-5-8-15(21)17(16)31(29,30)28(20)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,23,24,25,26)/t12-/m0/s1
InChIKeyQMJILXLIXCRYEW-LBPRGKRZSA-N
MW453.92 g/mol
LogP3.32
Rot. Bonds4

About 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 130338615) has the molecular formula C20H16ClN7O2S and a molecular weight of 453.92 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID130338615
Molecular FormulaC20H16ClN7O2S
Molecular Weight453.92 g/mol
Exact Mass453.08
IUPAC Name4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C20H16ClN7O2S/c1-12(26-19-14(10-22)18(23)24-11-25-19)20-27-16-9-5-8-15(21)17(16)31(29,30)28(20)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,23,24,25,26)/t12-/m0/s1
InChIKeyQMJILXLIXCRYEW-LBPRGKRZSA-N
XLogP3.32
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 130338615) is 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is QMJILXLIXCRYEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClN7O2S/c1-12(26-19-14(10-22)18(23)24-11-25-19)20-27-16-9-5-8-15(21)17(16)31(29,30)28(20)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,23,24,25,26)/t12-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 453.92 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130338615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).