3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile

C18H20N6O3 — CID 3725451

IUPAC3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)c1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O3/c19-7-4-8-23(13-15-5-2-1-3-6-15)18-16(24(25)26)17(20-14-21-18)22-9-11-27-12-10-22/h1-3,5-6,14H,4,8-13H2
InChIKeyCVTIHPIIXBZWLG-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.14
Rot. Bonds7

About 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile

3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile (PubChem CID 3725451) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
PubChem CID3725451
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)c1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O3/c19-7-4-8-23(13-15-5-2-1-3-6-15)18-16(24(25)26)17(20-14-21-18)22-9-11-27-12-10-22/h1-3,5-6,14H,4,8-13H2
InChIKeyCVTIHPIIXBZWLG-UHFFFAOYSA-N
XLogP2.14
TPSA108.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23491346
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23488331
N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23488416
2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493399
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493458
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile (CID 3725451) is 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile is N#CCCN(Cc1ccccc1)c1ncnc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile?
The InChIKey is CVTIHPIIXBZWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c19-7-4-8-23(13-15-5-2-1-3-6-15)18-16(24(25)26)17(20-14-21-18)22-9-11-27-12-10-22/h1-3,5-6,14H,4,8-13H2.
What are the key properties of 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile?
3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile has a molecular weight of 368.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile is sourced from PubChem (CID 3725451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).