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

C20H16ClN7S — CID 130337689

IUPAC4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2SN1c1ccccc1
InChIInChI=1S/C20H16ClN7S/c1-12(26-19-14(10-22)18(23)24-11-25-19)20-27-16-9-5-8-15(21)17(16)29-28(20)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,23,24,25,26)
InChIKeyPFWJJFNWOTZNCW-UHFFFAOYSA-N
MW421.92 g/mol
LogP4.64
Rot. Bonds4

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

4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 130337689) has the molecular formula C20H16ClN7S and a molecular weight of 421.92 g/mol. Its IUPAC name is 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID130337689
Molecular FormulaC20H16ClN7S
Molecular Weight421.92 g/mol
Exact Mass421.09
IUPAC Name4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2SN1c1ccccc1
InChIInChI=1S/C20H16ClN7S/c1-12(26-19-14(10-22)18(23)24-11-25-19)20-27-16-9-5-8-15(21)17(16)29-28(20)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,23,24,25,26)
InChIKeyPFWJJFNWOTZNCW-UHFFFAOYSA-N
XLogP4.64
TPSA103.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 130337689) is 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2SN1c1ccccc1.
What is the InChIKey of 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is PFWJJFNWOTZNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7S/c1-12(26-19-14(10-22)18(23)24-11-25-19)20-27-16-9-5-8-15(21)17(16)29-28(20)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,23,24,25,26).
What are the key properties of 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 421.92 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130337689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).