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

C20H21N3O2 — CID 73350769

IUPAC1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H21N3O2/c24-18-12-15-23(20(25)22-18)14-7-13-21-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-12,15,19,21H,7,13-14H2,(H,22,24,25)
InChIKeyURXHLSHBMRGMIQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.31
Rot. Bonds7

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

1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione (PubChem CID 73350769) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione
PubChem CID73350769
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H21N3O2/c24-18-12-15-23(20(25)22-18)14-7-13-21-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-12,15,19,21H,7,13-14H2,(H,22,24,25)
InChIKeyURXHLSHBMRGMIQ-UHFFFAOYSA-N
XLogP2.31
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.31
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-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione (CID 73350769) is 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione is O=c1ccn(CCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione?
The InChIKey is URXHLSHBMRGMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-18-12-15-23(20(25)22-18)14-7-13-21-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-12,15,19,21H,7,13-14H2,(H,22,24,25).
What are the key properties of 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione?
1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione has a molecular weight of 335.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzhydrylamino)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 73350769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).