4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

C32H47N5O2 — CID 23484392

IUPAC4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C32H47N5O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-31-30(37(38)39)32(35-26-34-31)36(4-2)29-24-20-22-27-21-17-18-23-28(27)29/h17-18,20-24,26H,3-16,19,25H2,1-2H3,(H,33,34,35)
InChIKeyUIRUSWNUMOEYHH-UHFFFAOYSA-N
MW533.76 g/mol
LogP9.59
Rot. Bonds20

About 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23484392) has the molecular formula C32H47N5O2 and a molecular weight of 533.76 g/mol. Its IUPAC name is 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23484392
Molecular FormulaC32H47N5O2
Molecular Weight533.76 g/mol
Exact Mass533.37
IUPAC Name4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C32H47N5O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-31-30(37(38)39)32(35-26-34-31)36(4-2)29-24-20-22-27-21-17-18-23-28(27)29/h17-18,20-24,26H,3-16,19,25H2,1-2H3,(H,33,34,35)
InChIKeyUIRUSWNUMOEYHH-UHFFFAOYSA-N
XLogP9.59
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351
4-N-ethyl-6-N-(3-methylbutyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484504
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525
6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478169
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23482579
4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484446
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484408
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484492
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484467

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 23484392) is 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is CCCCCCCCCCCCCCCCNc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is UIRUSWNUMOEYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-31-30(37(38)39)32(35-26-34-31)36(4-2)29-24-20-22-27-21-17-18-23-28(27)29/h17-18,20-24,26H,3-16,19,25H2,1-2H3,(H,33,34,35).
What are the key properties of 4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 533.76 g/mol, XLogP of 9.59, 20 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-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).