N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C18H23N5O3 — CID 23492382

IUPACN-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc(N2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-3-26-15-7-5-4-6-14(15)21-17-16(23(24)25)18(20-12-19-17)22-10-8-13(2)9-11-22/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyMDJAPMYUKJEIKX-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.76
Rot. Bonds6

About N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23492382) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23492382
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc(N2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-3-26-15-7-5-4-6-14(15)21-17-16(23(24)25)18(20-12-19-17)22-10-8-13(2)9-11-22/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyMDJAPMYUKJEIKX-UHFFFAOYSA-N
XLogP3.76
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
6-(4-methylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23492258
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539034
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
1,1-dimethyl-2-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]hydrazine
CID 23492262
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23492382) is N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CCOc1ccccc1Nc1ncnc(N2CCC(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is MDJAPMYUKJEIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-26-15-7-5-4-6-14(15)21-17-16(23(24)25)18(20-12-19-17)22-10-8-13(2)9-11-22/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 357.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23492382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).