2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid

C22H16N4O4 — CID 70030299

IUPAC2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid
SMILESCc1cc(-c2ccc3ccccc3c2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C22H16N4O4/c1-13-10-20(16-7-6-14-4-2-3-5-15(14)11-16)25-22(23-13)24-19-9-8-17(26(29)30)12-18(19)21(27)28/h2-12H,1H3,(H,27,28)(H,23,24,25)
InChIKeyJPABVSAUNRBDCL-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.96
Rot. Bonds5

About 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid

2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid (PubChem CID 70030299) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid
PubChem CID70030299
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid
SMILESCc1cc(-c2ccc3ccccc3c2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C22H16N4O4/c1-13-10-20(16-7-6-14-4-2-3-5-15(14)11-16)25-22(23-13)24-19-9-8-17(26(29)30)12-18(19)21(27)28/h2-12H,1H3,(H,27,28)(H,23,24,25)
InChIKeyJPABVSAUNRBDCL-UHFFFAOYSA-N
XLogP4.96
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid (CID 70030299) is 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid is Cc1cc(-c2ccc3ccccc3c2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid?
The InChIKey is JPABVSAUNRBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-13-10-20(16-7-6-14-4-2-3-5-15(14)11-16)25-22(23-13)24-19-9-8-17(26(29)30)12-18(19)21(27)28/h2-12H,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid?
2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid has a molecular weight of 400.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-naphthalen-2-ylpyrimidin-2-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 70030299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).