N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine

C18H23N5O3 — CID 3716179

IUPACN-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCCc1ccc(CCNc2ncnc(N3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O3/c1-2-14-3-5-15(6-4-14)7-8-19-17-16(23(24)25)18(21-13-20-17)22-9-11-26-12-10-22/h3-6,13H,2,7-12H2,1H3,(H,19,20,21)
InChIKeyNUDYAFCZUVFJDW-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.44
Rot. Bonds7

About N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine

N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine (PubChem CID 3716179) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
PubChem CID3716179
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCCc1ccc(CCNc2ncnc(N3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O3/c1-2-14-3-5-15(6-4-14)7-8-19-17-16(23(24)25)18(21-13-20-17)22-9-11-26-12-10-22/h3-6,13H,2,7-12H2,1H3,(H,19,20,21)
InChIKeyNUDYAFCZUVFJDW-UHFFFAOYSA-N
XLogP2.44
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.44
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

6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
6-morpholin-4-yl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481245
N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490582
6-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 23492249
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
6-(2-methylmorpholin-4-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80763913
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23489869
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
6-morpholin-4-yl-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23489551

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine (CID 3716179) is N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine is CCc1ccc(CCNc2ncnc(N3CCOCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The InChIKey is NUDYAFCZUVFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-2-14-3-5-15(6-4-14)7-8-19-17-16(23(24)25)18(21-13-20-17)22-9-11-26-12-10-22/h3-6,13H,2,7-12H2,1H3,(H,19,20,21).
What are the key properties of N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine has a molecular weight of 357.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3716179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).