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

C19H23N3O4 — CID 101231988

IUPAC6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
SMILESCCCn1c(/C=C/c2ccccc2C)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C19H23N3O4/c1-4-12-20-16(11-10-15-9-7-6-8-14(15)3)17(22(25)26)18(23)21(13-5-2)19(20)24/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyPDFNRORDJCVZBJ-ZHACJKMWSA-N
MW357.41 g/mol
LogP3.22
Rot. Bonds7

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

6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione (PubChem CID 101231988) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
PubChem CID101231988
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
SMILESCCCn1c(/C=C/c2ccccc2C)c([N+](=O)[O-])c(=O)n(CCC)c1=O
InChIInChI=1S/C19H23N3O4/c1-4-12-20-16(11-10-15-9-7-6-8-14(15)3)17(22(25)26)18(23)21(13-5-2)19(20)24/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyPDFNRORDJCVZBJ-ZHACJKMWSA-N
XLogP3.22
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
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

6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 90808576
ethyl 2-[4-[(E)-2-(5-nitro-2,6-dioxo-1,3-dipropylpyrimidin-4-yl)ethenyl]anilino]acetate
CID 11697974
6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 91364605
1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 91333991
3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 91518337
ethane;3-methyl-2-nitrobenzaldehyde;propane
CID 165131834
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87729364
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 173146752
1,3-dimethyl-5-nitro-6-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrimidine-2,4-dione
CID 2904926
6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 87725065
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione (CID 101231988) is 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione is CCCn1c(/C=C/c2ccccc2C)c([N+](=O)[O-])c(=O)n(CCC)c1=O.
What is the InChIKey of 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
The InChIKey is PDFNRORDJCVZBJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-12-20-16(11-10-15-9-7-6-8-14(15)3)17(22(25)26)18(23)21(13-5-2)19(20)24/h6-11H,4-5,12-13H2,1-3H3/b11-10+.
What are the key properties of 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione?
6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione has a molecular weight of 357.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione is sourced from PubChem (CID 101231988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).