4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

C18H19N5O2 — CID 23484351

IUPAC4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-3-19-17-16(23(24)25)18(21-12-20-17)22(4-2)15-11-7-9-13-8-5-6-10-14(13)15/h5-12H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyOMRDWMYYFJNELM-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.13
Rot. Bonds6

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

4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23484351) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23484351
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-3-19-17-16(23(24)25)18(21-12-20-17)22(4-2)15-11-7-9-13-8-5-6-10-14(13)15/h5-12H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyOMRDWMYYFJNELM-UHFFFAOYSA-N
XLogP4.13
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.13
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'}

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Related Compounds

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-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
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525
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
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
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 23484351) is 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is OMRDWMYYFJNELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-19-17-16(23(24)25)18(21-12-20-17)22(4-2)15-11-7-9-13-8-5-6-10-14(13)15/h5-12H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 337.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).