6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione

C20H28N4O5 — CID 67689754

IUPAC6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOCCN(CCCc1cc(=O)n(C)c(=O)n1C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N4O5/c1-21-18(15-19(25)22(2)20(21)26)5-4-11-23(13-14-29-3)12-10-16-6-8-17(9-7-16)24(27)28/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyFRWCAJITCWTAKT-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.12
Rot. Bonds11

About 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione

6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 67689754) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID67689754
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOCCN(CCCc1cc(=O)n(C)c(=O)n1C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N4O5/c1-21-18(15-19(25)22(2)20(21)26)5-4-11-23(13-14-29-3)12-10-16-6-8-17(9-7-16)24(27)28/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyFRWCAJITCWTAKT-UHFFFAOYSA-N
XLogP1.12
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.12
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

6-[3-[2-(4-aminophenyl)ethyl-ethylamino]propyl]-1,3-dimethylpyrimidine-2,4-dione
CID 67689767
1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione
CID 67689689
2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate
CID 70364409
6-[3-[3-(4-aminophenyl)propyl-propylamino]propyl]-1,3-dimethylpyrimidine-2,4-dione
CID 67689734
6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid
CID 70364472
methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate
CID 67838880
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-4-nitroaniline
CID 62207174
4-[2-[2-methoxyethyl(3-methoxypropyl)amino]ethyl]aniline
CID 54985228
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione
CID 139643552

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione (CID 67689754) is 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione is COCCN(CCCc1cc(=O)n(C)c(=O)n1C)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is FRWCAJITCWTAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-21-18(15-19(25)22(2)20(21)26)5-4-11-23(13-14-29-3)12-10-16-6-8-17(9-7-16)24(27)28/h6-9,15H,4-5,10-14H2,1-3H3.
What are the key properties of 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 404.47 g/mol, XLogP of 1.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 67689754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).