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

C15H11N7O4 — CID 23493421

IUPAC4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESN#CCN(CC#N)c1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H11N7O4/c16-5-7-21(8-6-17)14-12(22(25)26)13(18-9-19-14)20-11-3-1-10(2-4-11)15(23)24/h1-4,9H,7-8H2,(H,23,24)(H,18,19,20)
InChIKeyJJTFTHPIEDYXSU-UHFFFAOYSA-N
MW353.30 g/mol
LogP1.68
Rot. Bonds7

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

4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 23493421) has the molecular formula C15H11N7O4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID23493421
Molecular FormulaC15H11N7O4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESN#CCN(CC#N)c1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H11N7O4/c16-5-7-21(8-6-17)14-12(22(25)26)13(18-9-19-14)20-11-3-1-10(2-4-11)15(23)24/h1-4,9H,7-8H2,(H,23,24)(H,18,19,20)
InChIKeyJJTFTHPIEDYXSU-UHFFFAOYSA-N
XLogP1.68
TPSA169.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23493345
2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493311
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 23493421) is 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid is N#CCN(CC#N)c1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JJTFTHPIEDYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O4/c16-5-7-21(8-6-17)14-12(22(25)26)13(18-9-19-14)20-11-3-1-10(2-4-11)15(23)24/h1-4,9H,7-8H2,(H,23,24)(H,18,19,20).
What are the key properties of 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 353.30 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23493421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).