4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid

C21H15N5O4 — CID 22527627

IUPAC4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(Nc3cccc4ccccc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O4/c27-21(28)14-8-10-15(11-9-14)24-19-18(26(29)30)20(23-12-22-19)25-17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,27,28)(H2,22,23,24,25)
InChIKeyDZEWPYCYRYQHAJ-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.72
Rot. Bonds6

About 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22527627) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22527627
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC Name4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(Nc3cccc4ccccc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O4/c27-21(28)14-8-10-15(11-9-14)24-19-18(26(29)30)20(23-12-22-19)25-17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,27,28)(H2,22,23,24,25)
InChIKeyDZEWPYCYRYQHAJ-UHFFFAOYSA-N
XLogP4.72
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.72
H-Bond Donors ≤ 53
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-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093
4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23483538
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
6-(2,2-dimethylhydrazinyl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527503
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537571
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560
6-N-naphthalen-1-yl-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22527520
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22527627) is 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc(Nc3cccc4ccccc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DZEWPYCYRYQHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4/c27-21(28)14-8-10-15(11-9-14)24-19-18(26(29)30)20(23-12-22-19)25-17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,27,28)(H2,22,23,24,25).
What are the key properties of 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 401.38 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22527627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).