6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid

C21H16N6O4 — CID 21081004

IUPAC6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
SMILESCN(c1ccccn1)c1nc(Nc2ccc3c(C(=O)O)cccc3c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H16N6O4/c1-26(18-7-2-3-10-22-18)19-17(27(30)31)12-23-21(25-19)24-14-8-9-15-13(11-14)5-4-6-16(15)20(28)29/h2-12H,1H3,(H,28,29)(H,23,24,25)
InChIKeyUUBPPHXVCIOTSB-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.14
Rot. Bonds6

About 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid

6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid (PubChem CID 21081004) has the molecular formula C21H16N6O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
PubChem CID21081004
Molecular FormulaC21H16N6O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
SMILESCN(c1ccccn1)c1nc(Nc2ccc3c(C(=O)O)cccc3c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H16N6O4/c1-26(18-7-2-3-10-22-18)19-17(27(30)31)12-23-21(25-19)24-14-8-9-15-13(11-14)5-4-6-16(15)20(28)29/h2-12H,1H3,(H,28,29)(H,23,24,25)
InChIKeyUUBPPHXVCIOTSB-UHFFFAOYSA-N
XLogP4.14
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
The IUPAC name of 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid (CID 21081004) is 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid is CN(c1ccccn1)c1nc(Nc2ccc3c(C(=O)O)cccc3c2)ncc1[N+](=O)[O-].
What is the InChIKey of 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
The InChIKey is UUBPPHXVCIOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4/c1-26(18-7-2-3-10-22-18)19-17(27(30)31)12-23-21(25-19)24-14-8-9-15-13(11-14)5-4-6-16(15)20(28)29/h2-12H,1H3,(H,28,29)(H,23,24,25).
What are the key properties of 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid has a molecular weight of 416.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 21081004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).