1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione

C17H23N3O2 — CID 154769752

IUPAC1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCC(C)C(CNCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H23N3O2/c1-13(2)15(14-6-4-3-5-7-14)12-18-9-11-20-10-8-16(21)19-17(20)22/h3-8,10,13,15,18H,9,11-12H2,1-2H3,(H,19,21,22)
InChIKeyYHNIVEQYKHSIGA-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.57
Rot. Bonds7

About 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione

1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 154769752) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID154769752
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCC(C)C(CNCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H23N3O2/c1-13(2)15(14-6-4-3-5-7-14)12-18-9-11-20-10-8-16(21)19-17(20)22/h3-8,10,13,15,18H,9,11-12H2,1-2H3,(H,19,21,22)
InChIKeyYHNIVEQYKHSIGA-UHFFFAOYSA-N
XLogP1.57
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.57
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-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione (CID 154769752) is 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione is CC(C)C(CNCCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is YHNIVEQYKHSIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13(2)15(14-6-4-3-5-7-14)12-18-9-11-20-10-8-16(21)19-17(20)22/h3-8,10,13,15,18H,9,11-12H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione?
1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione has a molecular weight of 301.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 154769752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).