1-[3-(tritylamino)propyl]pyrimidine-2,4-dione

C26H25N3O2 — CID 11589642

IUPAC1-[3-(tritylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C26H25N3O2/c30-24-17-20-29(25(31)28-24)19-10-18-27-26(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-17,20,27H,10,18-19H2,(H,28,30,31)
InChIKeyFFJOPHQHIVRWNN-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.51
Rot. Bonds8

About 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione

1-[3-(tritylamino)propyl]pyrimidine-2,4-dione (PubChem CID 11589642) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(tritylamino)propyl]pyrimidine-2,4-dione
PubChem CID11589642
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name1-[3-(tritylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C26H25N3O2/c30-24-17-20-29(25(31)28-24)19-10-18-27-26(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-17,20,27H,10,18-19H2,(H,28,30,31)
InChIKeyFFJOPHQHIVRWNN-UHFFFAOYSA-N
XLogP3.51
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione (CID 11589642) is 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione is O=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione?
The InChIKey is FFJOPHQHIVRWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c30-24-17-20-29(25(31)28-24)19-10-18-27-26(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-17,20,27H,10,18-19H2,(H,28,30,31).
What are the key properties of 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione?
1-[3-(tritylamino)propyl]pyrimidine-2,4-dione has a molecular weight of 411.51 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tritylamino)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11589642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).