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

C12H8IN5O2 — CID 169396965

IUPAC2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H8IN5O2/c13-5-1-2-6(7(3-5)11(19)20)9-8(4-14)10(15)18-12(16)17-9/h1-3H,(H,19,20)(H4,15,16,17,18)
InChIKeyURUNJZMRHIZXOJ-UHFFFAOYSA-N
MW381.13 g/mol
LogP1.48
Rot. Bonds2

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

2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid (PubChem CID 169396965) has the molecular formula C12H8IN5O2 and a molecular weight of 381.13 g/mol. Its IUPAC name is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid
PubChem CID169396965
Molecular FormulaC12H8IN5O2
Molecular Weight381.13 g/mol
Exact Mass380.97
IUPAC Name2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H8IN5O2/c13-5-1-2-6(7(3-5)11(19)20)9-8(4-14)10(15)18-12(16)17-9/h1-3H,(H,19,20)(H4,15,16,17,18)
InChIKeyURUNJZMRHIZXOJ-UHFFFAOYSA-N
XLogP1.48
TPSA138.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
6-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]pyridine-2-carboxylic acid
CID 169398391
N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)-4,5-dimethylphenyl]acetamide
CID 169398282
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
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
[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-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
CID 169396019

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid?
The IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid (CID 169396965) is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid.
What is the SMILES notation for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid?
The canonical SMILES for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid is N#Cc1c(N)nc(N)nc1-c1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid?
The InChIKey is URUNJZMRHIZXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN5O2/c13-5-1-2-6(7(3-5)11(19)20)9-8(4-14)10(15)18-12(16)17-9/h1-3H,(H,19,20)(H4,15,16,17,18).
What are the key properties of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid?
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid has a molecular weight of 381.13 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid is sourced from PubChem (CID 169396965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).