2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile

C12H9N7S — CID 169398242

IUPAC2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc2nc(N)sc2c1
InChIInChI=1S/C12H9N7S/c13-4-6-9(18-11(15)19-10(6)14)5-1-2-7-8(3-5)20-12(16)17-7/h1-3H,(H2,16,17)(H4,14,15,18,19)
InChIKeyPVXDGUMNKYADLP-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.37
Rot. Bonds1

About 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile (PubChem CID 169398242) has the molecular formula C12H9N7S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile
PubChem CID169398242
Molecular FormulaC12H9N7S
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC Name2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc2nc(N)sc2c1
InChIInChI=1S/C12H9N7S/c13-4-6-9(18-11(15)19-10(6)14)5-1-2-7-8(3-5)20-12(16)17-7/h1-3H,(H2,16,17)(H4,14,15,18,19)
InChIKeyPVXDGUMNKYADLP-UHFFFAOYSA-N
XLogP1.37
TPSA140.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
CID 169398795
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile
CID 169398364
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
6-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 122184482
3-(2,6-diamino-5-cyanopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 169398285
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-[3-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397582
6-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 119087949

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile (CID 169398242) is 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc2nc(N)sc2c1.
What is the InChIKey of 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile?
The InChIKey is PVXDGUMNKYADLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7S/c13-4-6-9(18-11(15)19-10(6)14)5-1-2-7-8(3-5)20-12(16)17-7/h1-3H,(H2,16,17)(H4,14,15,18,19).
What are the key properties of 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile has a molecular weight of 283.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).