4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid

C13H13N5O4 — CID 23489023

IUPAC4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCN(C)c1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O4/c1-17(2)12-10(18(21)22)11(14-7-15-12)16-9-5-3-8(4-6-9)13(19)20/h3-7H,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyPRGLPJUSLAMQFW-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.89
Rot. Bonds5

About 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 23489023) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID23489023
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCN(C)c1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O4/c1-17(2)12-10(18(21)22)11(14-7-15-12)16-9-5-3-8(4-6-9)13(19)20/h3-7H,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyPRGLPJUSLAMQFW-UHFFFAOYSA-N
XLogP1.89
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537571
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
4-[[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093
4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22527627
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 23489023) is 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid is CN(C)c1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PRGLPJUSLAMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-17(2)12-10(18(21)22)11(14-7-15-12)16-9-5-3-8(4-6-9)13(19)20/h3-7H,1-2H3,(H,19,20)(H,14,15,16).
What are the key properties of 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 303.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23489023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).