4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one

C21H24N4O — CID 46903643

IUPAC4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one
SMILESNc1ccn(CCCNCC(c2ccccc2)c2ccccc2)c(=O)n1
InChIInChI=1S/C21H24N4O/c22-20-12-15-25(21(26)24-20)14-7-13-23-16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,15,19,23H,7,13-14,16H2,(H2,22,24,26)
InChIKeyRBNZYRLNIJGQHK-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.64
Rot. Bonds8

About 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one

4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one (PubChem CID 46903643) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one
PubChem CID46903643
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one
SMILESNc1ccn(CCCNCC(c2ccccc2)c2ccccc2)c(=O)n1
InChIInChI=1S/C21H24N4O/c22-20-12-15-25(21(26)24-20)14-7-13-23-16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,15,19,23H,7,13-14,16H2,(H2,22,24,26)
InChIKeyRBNZYRLNIJGQHK-UHFFFAOYSA-N
XLogP2.64
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one (CID 46903643) is 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one is Nc1ccn(CCCNCC(c2ccccc2)c2ccccc2)c(=O)n1.
What is the InChIKey of 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one?
The InChIKey is RBNZYRLNIJGQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c22-20-12-15-25(21(26)24-20)14-7-13-23-16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,15,19,23H,7,13-14,16H2,(H2,22,24,26).
What are the key properties of 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one?
4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one has a molecular weight of 348.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(2,2-diphenylethylamino)propyl]pyrimidin-2-one is sourced from PubChem (CID 46903643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).