1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione

C21H23N3O2 — CID 73347672

IUPAC1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H23N3O2/c25-19-13-16-24(21(26)23-19)15-8-7-14-22-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,16,20,22H,7-8,14-15H2,(H,23,25,26)
InChIKeyVLDLESXORMXQCA-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.70
Rot. Bonds8

About 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione

1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione (PubChem CID 73347672) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione
PubChem CID73347672
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H23N3O2/c25-19-13-16-24(21(26)23-19)15-8-7-14-22-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,16,20,22H,7-8,14-15H2,(H,23,25,26)
InChIKeyVLDLESXORMXQCA-UHFFFAOYSA-N
XLogP2.70
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione (CID 73347672) is 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione is O=c1ccn(CCCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione?
The InChIKey is VLDLESXORMXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-19-13-16-24(21(26)23-19)15-8-7-14-22-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,16,20,22H,7-8,14-15H2,(H,23,25,26).
What are the key properties of 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione?
1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione has a molecular weight of 349.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzhydrylamino)butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 73347672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).