2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile

C11H9N5O3 — CID 169396057

IUPAC2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(O)c(O)c1O
InChIInChI=1S/C11H9N5O3/c12-3-5-7(15-11(14)16-10(5)13)4-1-2-6(17)9(19)8(4)18/h1-2,17-19H,(H4,13,14,15,16)
InChIKeyDDYSNQMTHGLLDV-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.30
Rot. Bonds1

About 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169396057) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169396057
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(O)c(O)c1O
InChIInChI=1S/C11H9N5O3/c12-3-5-7(15-11(14)16-10(5)13)4-1-2-6(17)9(19)8(4)18/h1-2,17-19H,(H4,13,14,15,16)
InChIKeyDDYSNQMTHGLLDV-UHFFFAOYSA-N
XLogP0.30
TPSA162.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(2-chloro-4-hydroxy-3-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398514
[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
CID 169398910
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid
CID 169397262
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile (CID 169396057) is 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(O)c(O)c1O.
What is the InChIKey of 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is DDYSNQMTHGLLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c12-3-5-7(15-11(14)16-10(5)13)4-1-2-6(17)9(19)8(4)18/h1-2,17-19H,(H4,13,14,15,16).
What are the key properties of 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 259.23 g/mol, XLogP of 0.30, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).