2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid

C11H9N5O3S — CID 169396019

IUPAC2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H9N5O3S/c12-5-7-9(15-11(14)16-10(7)13)6-3-1-2-4-8(6)20(17,18)19/h1-4H,(H,17,18,19)(H4,13,14,15,16)
InChIKeyNQPFBYFUZAMAPG-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.43
Rot. Bonds2

About 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid

2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid (PubChem CID 169396019) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
PubChem CID169396019
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C11H9N5O3S/c12-5-7-9(15-11(14)16-10(7)13)6-3-1-2-4-8(6)20(17,18)19/h1-4H,(H,17,18,19)(H4,13,14,15,16)
InChIKeyNQPFBYFUZAMAPG-UHFFFAOYSA-N
XLogP0.43
TPSA155.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 169396963
2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169397066
2,4-diamino-6-[2-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396692
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397583
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169396909
2,4-diamino-6-[2-(cyclopropylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396461
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398772

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?
The IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid (CID 169396019) is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?
The canonical SMILES for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid is N#Cc1c(N)nc(N)nc1-c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?
The InChIKey is NQPFBYFUZAMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c12-5-7-9(15-11(14)16-10(7)13)6-3-1-2-4-8(6)20(17,18)19/h1-4H,(H,17,18,19)(H4,13,14,15,16).
What are the key properties of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?
2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid has a molecular weight of 291.29 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid is sourced from PubChem (CID 169396019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).