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

C22H20N6O2 — CID 23484408

IUPAC4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1ncnc(Nc2ncccc2C)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C22H20N6O2/c1-3-27(18-12-6-10-16-9-4-5-11-17(16)18)22-19(28(29)30)21(24-14-25-22)26-20-15(2)8-7-13-23-20/h4-14H,3H2,1-2H3,(H,23,24,25,26)
InChIKeyLBHKZFKWSMLUGP-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.14
Rot. Bonds6

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

4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23484408) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23484408
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1ncnc(Nc2ncccc2C)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C22H20N6O2/c1-3-27(18-12-6-10-16-9-4-5-11-17(16)18)22-19(28(29)30)21(24-14-25-22)26-20-15(2)8-7-13-23-20/h4-14H,3H2,1-2H3,(H,23,24,25,26)
InChIKeyLBHKZFKWSMLUGP-UHFFFAOYSA-N
XLogP5.14
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
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'}

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

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Related Compounds

4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478227
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23482579
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545791
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351
4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484446
4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484392
4-N-ethyl-6-N-(3-methylbutyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484504
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484492
4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484467
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525
N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484369

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 23484408) is 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is CCN(c1ncnc(Nc2ncccc2C)c1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is LBHKZFKWSMLUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-27(18-12-6-10-16-9-4-5-11-17(16)18)22-19(28(29)30)21(24-14-25-22)26-20-15(2)8-7-13-23-20/h4-14H,3H2,1-2H3,(H,23,24,25,26).
What are the key properties of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 400.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).