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

C22H25N5O4 — CID 91333991

IUPAC1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(C=Cc2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C22H25N5O4/c1-16(2)14-26-19(10-9-18-13-23-24(3)15-18)20(27(30)31)21(28)25(22(26)29)12-11-17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3
InChIKeyBZLQWJYYGYDRAX-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.72
Rot. Bonds8

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

1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 91333991) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID91333991
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(C=Cc2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C22H25N5O4/c1-16(2)14-26-19(10-9-18-13-23-24(3)15-18)20(27(30)31)21(28)25(22(26)29)12-11-17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3
InChIKeyBZLQWJYYGYDRAX-UHFFFAOYSA-N
XLogP2.72
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.72
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)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione (CID 91333991) is 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione is CC(C)Cn1c(C=Cc2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O.
What is the InChIKey of 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is BZLQWJYYGYDRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-16(2)14-26-19(10-9-18-13-23-24(3)15-18)20(27(30)31)21(28)25(22(26)29)12-11-17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 91333991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).