1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione

C16H21N5O5 — CID 139643552

IUPAC1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione
SMILESCn1c(NCCNCCOc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C16H21N5O5/c1-19-14(11-15(22)20(2)16(19)23)18-8-7-17-9-10-26-13-5-3-12(4-6-13)21(24)25/h3-6,11,17-18H,7-10H2,1-2H3
InChIKeyCRFRYQBKGPZFBI-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.07
Rot. Bonds9

About 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione

1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione (PubChem CID 139643552) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione
PubChem CID139643552
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione
SMILESCn1c(NCCNCCOc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C16H21N5O5/c1-19-14(11-15(22)20(2)16(19)23)18-8-7-17-9-10-26-13-5-3-12(4-6-13)21(24)25/h3-6,11,17-18H,7-10H2,1-2H3
InChIKeyCRFRYQBKGPZFBI-UHFFFAOYSA-N
XLogP0.07
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate
CID 70364409
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 61462949
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
N-[(1-methylcyclopentyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 63823349
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 61031608
6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid
CID 70364472
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione (CID 139643552) is 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione is Cn1c(NCCNCCOc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione?
The InChIKey is CRFRYQBKGPZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-19-14(11-15(22)20(2)16(19)23)18-8-7-17-9-10-26-13-5-3-12(4-6-13)21(24)25/h3-6,11,17-18H,7-10H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione?
1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione has a molecular weight of 363.37 g/mol, XLogP of 0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[2-[2-(4-nitrophenoxy)ethylamino]ethylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 139643552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).