4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

C20H16N6O2 — CID 22527065

IUPAC4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCc1cccnc1Nc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O2/c1-13-6-5-11-21-18(13)25-20-17(26(27)28)19(22-12-23-20)24-16-10-4-8-14-7-2-3-9-15(14)16/h2-12H,1H3,(H2,21,22,23,24,25)
InChIKeyVJEBPGRDBYNPIZ-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.73
Rot. Bonds5

About 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 22527065) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID22527065
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCc1cccnc1Nc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O2/c1-13-6-5-11-21-18(13)25-20-17(26(27)28)19(22-12-23-20)24-16-10-4-8-14-7-2-3-9-15(14)16/h2-12H,1H3,(H2,21,22,23,24,25)
InChIKeyVJEBPGRDBYNPIZ-UHFFFAOYSA-N
XLogP4.73
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 22527065) is 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is Cc1cccnc1Nc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is VJEBPGRDBYNPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-13-6-5-11-21-18(13)25-20-17(26(27)28)19(22-12-23-20)24-16-10-4-8-14-7-2-3-9-15(14)16/h2-12H,1H3,(H2,21,22,23,24,25).
What are the key properties of 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 372.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22527065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).