5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione

C29H25N5O4 — CID 87738645

IUPAC5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
SMILESCC(c1ccccc1)n1c(-c2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c(=O)n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C29H25N5O4/c1-20(22-12-6-3-7-13-22)32-26(24-18-30-31(19-24)25-16-10-5-11-17-25)27(34(37)38)28(35)33(29(32)36)21(2)23-14-8-4-9-15-23/h3-21H,1-2H3
InChIKeyARXZSMVZRULDJZ-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.99
Rot. Bonds7

About 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione

5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione (PubChem CID 87738645) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
PubChem CID87738645
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
SMILESCC(c1ccccc1)n1c(-c2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c(=O)n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C29H25N5O4/c1-20(22-12-6-3-7-13-22)32-26(24-18-30-31(19-24)25-16-10-5-11-17-25)27(34(37)38)28(35)33(29(32)36)21(2)23-14-8-4-9-15-23/h3-21H,1-2H3
InChIKeyARXZSMVZRULDJZ-UHFFFAOYSA-N
XLogP4.99
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.99
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 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione (CID 87738645) is 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione is CC(c1ccccc1)n1c(-c2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c(=O)n(C(C)c2ccccc2)c1=O.
What is the InChIKey of 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
The InChIKey is ARXZSMVZRULDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-20(22-12-6-3-7-13-22)32-26(24-18-30-31(19-24)25-16-10-5-11-17-25)27(34(37)38)28(35)33(29(32)36)21(2)23-14-8-4-9-15-23/h3-21H,1-2H3.
What are the key properties of 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione has a molecular weight of 507.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 87738645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).