1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

C26H25N5O6 — CID 87725109

IUPAC1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(/C=C/c3cnn(C)c3)c([N+](=O)[O-])c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H25N5O6/c1-28-15-20(14-27-28)8-13-23-24(31(34)35)25(32)30(17-19-6-11-22(37-3)12-7-19)26(33)29(23)16-18-4-9-21(36-2)10-5-18/h4-15H,16-17H2,1-3H3/b13-8+
InChIKeyWYMRQLMHTFJHAN-MDWZMJQESA-N
MW503.52 g/mol
LogP2.94
Rot. Bonds9

About 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725109) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725109
Molecular FormulaC26H25N5O6
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(/C=C/c3cnn(C)c3)c([N+](=O)[O-])c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H25N5O6/c1-28-15-20(14-27-28)8-13-23-24(31(34)35)25(32)30(17-19-6-11-22(37-3)12-7-19)26(33)29(23)16-18-4-9-21(36-2)10-5-18/h4-15H,16-17H2,1-3H3/b13-8+
InChIKeyWYMRQLMHTFJHAN-MDWZMJQESA-N
XLogP2.94
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725109) is 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is COc1ccc(Cn2c(/C=C/c3cnn(C)c3)c([N+](=O)[O-])c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is WYMRQLMHTFJHAN-MDWZMJQESA-N. The full InChI is InChI=1S/C26H25N5O6/c1-28-15-20(14-27-28)8-13-23-24(31(34)35)25(32)30(17-19-6-11-22(37-3)12-7-19)26(33)29(23)16-18-4-9-21(36-2)10-5-18/h4-15H,16-17H2,1-3H3/b13-8+.
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 503.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).