4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine

C24H23N5O2 — CID 23482579

IUPAC4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C24H23N5O2/c1-3-17-10-6-8-14-20(17)27-23-22(29(30)31)24(26-16-25-23)28(4-2)21-15-9-12-18-11-5-7-13-19(18)21/h5-16H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyCESKRXAHTUYKQO-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.00
Rot. Bonds7

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

4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 23482579) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
PubChem CID23482579
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C24H23N5O2/c1-3-17-10-6-8-14-20(17)27-23-22(29(30)31)24(26-16-25-23)28(4-2)21-15-9-12-18-11-5-7-13-19(18)21/h5-16H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyCESKRXAHTUYKQO-UHFFFAOYSA-N
XLogP6.00
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.00
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,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-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484408
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663
4-N-ethyl-6-N-(3-methylbutyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484504
4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484392
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
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-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 23482579) is 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is CCc1ccccc1Nc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is CESKRXAHTUYKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-17-10-6-8-14-20(17)27-23-22(29(30)31)24(26-16-25-23)28(4-2)21-15-9-12-18-11-5-7-13-19(18)21/h5-16H,3-4H2,1-2H3,(H,25,26,27).
What are the key properties of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 413.48 g/mol, XLogP of 6.00, 7 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-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).