N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

C23H27N5O2 — CID 23484380

IUPACN-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCC1CCCCN1c1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O2/c1-3-18-12-7-8-15-27(18)23-21(28(29)30)22(24-16-25-23)26(4-2)20-14-9-11-17-10-5-6-13-19(17)20/h5-6,9-11,13-14,16,18H,3-4,7-8,12,15H2,1-2H3
InChIKeyBTGPJJBKCITCSM-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.46
Rot. Bonds6

About N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (PubChem CID 23484380) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
PubChem CID23484380
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCC1CCCCN1c1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O2/c1-3-18-12-7-8-15-27(18)23-21(28(29)30)22(24-16-25-23)26(4-2)20-14-9-11-17-10-5-6-13-19(17)20/h5-6,9-11,13-14,16,18H,3-4,7-8,12,15H2,1-2H3
InChIKeyBTGPJJBKCITCSM-UHFFFAOYSA-N
XLogP5.46
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
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

N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484369
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
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484492
6-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23492456
N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
2-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 23492446
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23482579
6-(2-ethylpiperidin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480806
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492438

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (CID 23484380) is N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is CCC1CCCCN1c1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The InChIKey is BTGPJJBKCITCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-3-18-12-7-8-15-27(18)23-21(28(29)30)22(24-16-25-23)26(4-2)20-14-9-11-17-10-5-6-13-19(17)20/h5-6,9-11,13-14,16,18H,3-4,7-8,12,15H2,1-2H3.
What are the key properties of N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine has a molecular weight of 405.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23484380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).