5-pyren-1-yl-1H-pyrimidine-2,4-dione

C20H12N2O2 — CID 53375536

IUPAC5-pyren-1-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2ccc3ccc4cccc5ccc2c3c45)c(=O)[nH]1
InChIInChI=1S/C20H12N2O2/c23-19-16(10-21-20(24)22-19)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-10H,(H2,21,22,23,24)
InChIKeyNIAFGPVQIDBPGE-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.63
Rot. Bonds1

About 5-pyren-1-yl-1H-pyrimidine-2,4-dione

5-pyren-1-yl-1H-pyrimidine-2,4-dione (PubChem CID 53375536) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-pyren-1-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-pyren-1-yl-1H-pyrimidine-2,4-dione
PubChem CID53375536
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name5-pyren-1-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2ccc3ccc4cccc5ccc2c3c45)c(=O)[nH]1
InChIInChI=1S/C20H12N2O2/c23-19-16(10-21-20(24)22-19)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-10H,(H2,21,22,23,24)
InChIKeyNIAFGPVQIDBPGE-UHFFFAOYSA-N
XLogP3.63
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pyren-1-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-pyren-1-yl-1H-pyrimidine-2,4-dione (CID 53375536) is 5-pyren-1-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-pyren-1-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-pyren-1-yl-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2ccc3ccc4cccc5ccc2c3c45)c(=O)[nH]1.
What is the InChIKey of 5-pyren-1-yl-1H-pyrimidine-2,4-dione?
The InChIKey is NIAFGPVQIDBPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2/c23-19-16(10-21-20(24)22-19)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-10H,(H2,21,22,23,24).
What are the key properties of 5-pyren-1-yl-1H-pyrimidine-2,4-dione?
5-pyren-1-yl-1H-pyrimidine-2,4-dione has a molecular weight of 312.33 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyren-1-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 53375536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).