1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione

C20H28N4O4 — CID 67689689

IUPAC1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione
SMILESCCCN(CCCc1cc(=O)n(C)c(=O)n1C)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O4/c1-4-12-23(14-11-16-8-5-6-10-18(16)24(27)28)13-7-9-17-15-19(25)22(3)20(26)21(17)2/h5-6,8,10,15H,4,7,9,11-14H2,1-3H3
InChIKeyIJJLJBNRJZTWFS-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.88
Rot. Bonds10

About 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione (PubChem CID 67689689) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione
PubChem CID67689689
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione
SMILESCCCN(CCCc1cc(=O)n(C)c(=O)n1C)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O4/c1-4-12-23(14-11-16-8-5-6-10-18(16)24(27)28)13-7-9-17-15-19(25)22(3)20(26)21(17)2/h5-6,8,10,15H,4,7,9,11-14H2,1-3H3
InChIKeyIJJLJBNRJZTWFS-UHFFFAOYSA-N
XLogP1.88
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
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-[3-[2-methoxyethyl-[2-(4-nitrophenyl)ethyl]amino]propyl]-1,3-dimethylpyrimidine-2,4-dione
CID 67689754
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide
CID 175476908
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
N-ethyl-N-[2-(2-nitrophenyl)ethyl]aniline;hydrochloride
CID 70525444
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471
3,5-diethyl-1-[2-(2-nitrophenyl)ethyl]pyrazole
CID 82700258

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione (CID 67689689) is 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione is CCCN(CCCc1cc(=O)n(C)c(=O)n1C)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione?
The InChIKey is IJJLJBNRJZTWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-4-12-23(14-11-16-8-5-6-10-18(16)24(27)28)13-7-9-17-15-19(25)22(3)20(26)21(17)2/h5-6,8,10,15H,4,7,9,11-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione has a molecular weight of 388.47 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67689689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).