1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione

C27H27N5O4 — CID 173146752

IUPAC1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(C=Cc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C27H27N5O4/c1-20(2)18-30-24(14-13-22-17-28-31(19-22)23-11-7-4-8-12-23)25(32(35)36)26(33)29(27(30)34)16-15-21-9-5-3-6-10-21/h3-14,17,19-20H,15-16,18H2,1-2H3
InChIKeyLCVXBHXGQWWBKI-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.17
Rot. Bonds9

About 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione

1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione (PubChem CID 173146752) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
PubChem CID173146752
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(C=Cc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C27H27N5O4/c1-20(2)18-30-24(14-13-22-17-28-31(19-22)23-11-7-4-8-12-23)25(32(35)36)26(33)29(27(30)34)16-15-21-9-5-3-6-10-21/h3-14,17,19-20H,15-16,18H2,1-2H3
InChIKeyLCVXBHXGQWWBKI-UHFFFAOYSA-N
XLogP4.17
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione (CID 173146752) is 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione is CC(C)Cn1c(C=Cc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O.
What is the InChIKey of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
The InChIKey is LCVXBHXGQWWBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-20(2)18-30-24(14-13-22-17-28-31(19-22)23-11-7-4-8-12-23)25(32(35)36)26(33)29(27(30)34)16-15-21-9-5-3-6-10-21/h3-14,17,19-20H,15-16,18H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione has a molecular weight of 485.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 173146752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).