1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione

C8H12N4O4 — CID 55238448

IUPAC1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
SMILESCN(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-10(2)3-4-11-5-6(12(15)16)7(13)9-8(11)14/h5H,3-4H2,1-2H3,(H,9,13,14)
InChIKeyLXSYRLQNYJRQGC-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.99
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione

1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione (PubChem CID 55238448) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
PubChem CID55238448
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
SMILESCN(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-10(2)3-4-11-5-6(12(15)16)7(13)9-8(11)14/h5H,3-4H2,1-2H3,(H,9,13,14)
InChIKeyLXSYRLQNYJRQGC-UHFFFAOYSA-N
XLogP-0.99
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 63799081
1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
CID 103037337
5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
CID 63800475
1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
CID 82925345
5-nitro-1-(2-piperidin-1-ylethyl)pyrimidine-2,4-dione
CID 63810983
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
CID 66223217
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604
1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
CID 78951342
1-(2-imidazol-1-ylethyl)-5-nitropyrimidine-2,4-dione
CID 63812274
5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
CID 55238619

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione (CID 55238448) is 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione is CN(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is LXSYRLQNYJRQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-10(2)3-4-11-5-6(12(15)16)7(13)9-8(11)14/h5H,3-4H2,1-2H3,(H,9,13,14).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 228.21 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 55238448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).