2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid

C11H9N5O4S — CID 115932586

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
SMILESNc1cc(N)nc(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9N5O4S/c12-7-4-8(13)15-11(14-7)21-9-5(10(17)18)2-1-3-6(9)16(19)20/h1-4H,(H,17,18)(H4,12,13,14,15)
InChIKeyLDONPSBTPZFGQJ-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.40
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid (PubChem CID 115932586) has the molecular formula C11H9N5O4S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
PubChem CID115932586
Molecular FormulaC11H9N5O4S
Molecular Weight307.29 g/mol
Exact Mass307.04
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
SMILESNc1cc(N)nc(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9N5O4S/c12-7-4-8(13)15-11(14-7)21-9-5(10(17)18)2-1-3-6(9)16(19)20/h1-4H,(H,17,18)(H4,12,13,14,15)
InChIKeyLDONPSBTPZFGQJ-UHFFFAOYSA-N
XLogP1.40
TPSA158.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.40
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-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid
CID 50852656
benzene;2-nitrobenzoic acid
CID 19891435
5-nitroacridine-1-carboxylic acid
CID 141387922
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
CID 115932599
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510
CID 70569621
CID 70569621
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid (CID 115932586) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid is Nc1cc(N)nc(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid?
The InChIKey is LDONPSBTPZFGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4S/c12-7-4-8(13)15-11(14-7)21-9-5(10(17)18)2-1-3-6(9)16(19)20/h1-4H,(H,17,18)(H4,12,13,14,15).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid has a molecular weight of 307.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid is sourced from PubChem (CID 115932586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).