6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione

C14H22N4O4 — CID 10403127

IUPAC6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
SMILESCCCn1c(/C=C/N(C)C)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C14H22N4O4/c1-5-8-16-11(7-10-15(3)4)12(18(21)22)13(19)17(9-6-2)14(16)20/h7,10H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyJPYLFVRUHLSQGB-JXMROGBWSA-N
MW310.35 g/mol
LogP1.27
Rot. Bonds7

About 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione

6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione (PubChem CID 10403127) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
PubChem CID10403127
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
SMILESCCCn1c(/C=C/N(C)C)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C14H22N4O4/c1-5-8-16-11(7-10-15(3)4)12(18(21)22)13(19)17(9-6-2)14(16)20/h7,10H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyJPYLFVRUHLSQGB-JXMROGBWSA-N
XLogP1.27
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione (CID 10403127) is 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione is CCCn1c(/C=C/N(C)C)c([N+](=O)[O-])c(=O)n(CCC)c1=O.
What is the InChIKey of 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The InChIKey is JPYLFVRUHLSQGB-JXMROGBWSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-5-8-16-11(7-10-15(3)4)12(18(21)22)13(19)17(9-6-2)14(16)20/h7,10H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione has a molecular weight of 310.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione is sourced from PubChem (CID 10403127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).