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

C12H8N6O4 — CID 169396969

IUPAC2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
SMILESN#Cc1c(N)nc(N)nc1-c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H8N6O4/c13-4-8-9(16-12(15)17-10(8)14)6-2-1-5(18(21)22)3-7(6)11(19)20/h1-3H,(H,19,20)(H4,14,15,16,17)
InChIKeyGZDVGRFDYYJQCM-UHFFFAOYSA-N
MW300.23 g/mol
LogP0.79
Rot. Bonds3

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

2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid (PubChem CID 169396969) has the molecular formula C12H8N6O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
PubChem CID169396969
Molecular FormulaC12H8N6O4
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Name2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
SMILESN#Cc1c(N)nc(N)nc1-c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H8N6O4/c13-4-8-9(16-12(15)17-10(8)14)6-2-1-5(18(21)22)3-7(6)11(19)20/h1-3H,(H,19,20)(H4,14,15,16,17)
InChIKeyGZDVGRFDYYJQCM-UHFFFAOYSA-N
XLogP0.79
TPSA182.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid
CID 169396965
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate
CID 169398738
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
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-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid
CID 168584576

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid (CID 169396969) is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid is N#Cc1c(N)nc(N)nc1-c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid?
The InChIKey is GZDVGRFDYYJQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O4/c13-4-8-9(16-12(15)17-10(8)14)6-2-1-5(18(21)22)3-7(6)11(19)20/h1-3H,(H,19,20)(H4,14,15,16,17).
What are the key properties of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid?
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid has a molecular weight of 300.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 169396969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).