4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

C22H18FN5O2 — CID 23484446

IUPAC4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1ncnc(Nc2ccc(F)cc2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C22H18FN5O2/c1-2-27(19-9-5-7-15-6-3-4-8-18(15)19)22-20(28(29)30)21(24-14-25-22)26-17-12-10-16(23)11-13-17/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyQAFXGXMCYHDPPK-UHFFFAOYSA-N
MW403.42 g/mol
LogP5.58
Rot. Bonds6

About 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23484446) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23484446
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1ncnc(Nc2ccc(F)cc2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C22H18FN5O2/c1-2-27(19-9-5-7-15-6-3-4-8-18(15)19)22-20(28(29)30)21(24-14-25-22)26-17-12-10-16(23)11-13-17/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyQAFXGXMCYHDPPK-UHFFFAOYSA-N
XLogP5.58
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
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'}

Analyze 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23482579
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484408
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
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484369
N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484380

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 23484446) is 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is CCN(c1ncnc(Nc2ccc(F)cc2)c1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is QAFXGXMCYHDPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-2-27(19-9-5-7-15-6-3-4-8-18(15)19)22-20(28(29)30)21(24-14-25-22)26-17-12-10-16(23)11-13-17/h3-14H,2H2,1H3,(H,24,25,26).
What are the key properties of 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 403.42 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).