N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C26H26N6O2 — CID 23484369

IUPACN-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCN(c1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C26H26N6O2/c1-2-31(23-14-8-10-20-9-6-7-13-22(20)23)26-24(32(33)34)25(27-19-28-26)30-17-15-29(16-18-30)21-11-4-3-5-12-21/h3-14,19H,2,15-18H2,1H3
InChIKeyNOYNVYAPJZLXDU-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.02
Rot. Bonds6

About N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 23484369) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID23484369
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCN(c1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C26H26N6O2/c1-2-31(23-14-8-10-20-9-6-7-13-22(20)23)26-24(32(33)34)25(27-19-28-26)30-17-15-29(16-18-30)21-11-4-3-5-12-21/h3-14,19H,2,15-18H2,1H3
InChIKeyNOYNVYAPJZLXDU-UHFFFAOYSA-N
XLogP5.02
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
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'}

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Related Compounds

6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484375
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158
N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484380
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484492
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525
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-yl-5-nitropyrimidine-4,6-diamine
CID 23484408
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 23484369) is N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is CCN(c1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is NOYNVYAPJZLXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-31(23-14-8-10-20-9-6-7-13-22(20)23)26-24(32(33)34)25(27-19-28-26)30-17-15-29(16-18-30)21-11-4-3-5-12-21/h3-14,19H,2,15-18H2,1H3.
What are the key properties of N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 454.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 23484369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).