1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione

C28H29N3O2 — CID 11611914

IUPAC1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C28H29N3O2/c32-26-19-22-31(27(33)30-26)21-12-4-11-20-29-28(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-19,22,29H,4,11-12,20-21H2,(H,30,32,33)
InChIKeyGSGDKGJMAIZLOG-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.29
Rot. Bonds10

About 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione

1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione (PubChem CID 11611914) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione
PubChem CID11611914
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C28H29N3O2/c32-26-19-22-31(27(33)30-26)21-12-4-11-20-29-28(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-19,22,29H,4,11-12,20-21H2,(H,30,32,33)
InChIKeyGSGDKGJMAIZLOG-UHFFFAOYSA-N
XLogP4.29
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.29
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-[5-(tritylamino)pentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione (CID 11611914) is 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione is O=c1ccn(CCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione?
The InChIKey is GSGDKGJMAIZLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-26-19-22-31(27(33)30-26)21-12-4-11-20-29-28(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-19,22,29H,4,11-12,20-21H2,(H,30,32,33).
What are the key properties of 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione?
1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione has a molecular weight of 439.56 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(tritylamino)pentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11611914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).