bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)

C34H28N8O8 — CID 139082235

IUPACbis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.c1ccc(Nc2ncccn2)cc1.c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/2C10H9N3.2C7H5NO4/c2*1-2-5-9(6-3-1)13-10-11-7-4-8-12-10;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h2*1-8H,(H,11,12,13);2*1-4H,(H,9,10)
InChIKeyLDRDHOODRAZJKS-UHFFFAOYSA-N
MW676.65 g/mol
LogP7.03
Rot. Bonds8

About bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)

bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine) (PubChem CID 139082235) has the molecular formula C34H28N8O8 and a molecular weight of 676.65 g/mol. Its IUPAC name is bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine).

Molecular Properties

Compound Namebis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)
PubChem CID139082235
Molecular FormulaC34H28N8O8
Molecular Weight676.65 g/mol
Exact Mass676.20
IUPAC Namebis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.c1ccc(Nc2ncccn2)cc1.c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/2C10H9N3.2C7H5NO4/c2*1-2-5-9(6-3-1)13-10-11-7-4-8-12-10;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h2*1-8H,(H,11,12,13);2*1-4H,(H,9,10)
InChIKeyLDRDHOODRAZJKS-UHFFFAOYSA-N
XLogP7.03
TPSA236.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-({2-[(4-Nitrophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647262
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
Bisanilinopyrimidine, 6m
CID 70702142
4-((Pyrimidin-2-yl)amino)benzoic acid
CID 26343175
Bisanilinopyrimidine inhibitor, 3
CID 91899096
4-[[4-[(3-Hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid
CID 25167905
4-[(4-Anilino-5-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid
CID 44448395
4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]benzoic acid
CID 44448397

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)?
The IUPAC name of bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine) (CID 139082235) is bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine).
What is the SMILES notation for bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)?
The canonical SMILES for bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine) is O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.c1ccc(Nc2ncccn2)cc1.c1ccc(Nc2ncccn2)cc1.
What is the InChIKey of bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)?
The InChIKey is LDRDHOODRAZJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N3.2C7H5NO4/c2*1-2-5-9(6-3-1)13-10-11-7-4-8-12-10;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h2*1-8H,(H,11,12,13);2*1-4H,(H,9,10).
What are the key properties of bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine)?
bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine) has a molecular weight of 676.65 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrobenzoic acid);bis(N-phenylpyrimidin-2-amine) is sourced from PubChem (CID 139082235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).