1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione

C14H21N5O3 — CID 31978823

IUPAC1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CN(C)Cc2cnn(C)c2)C1=O
InChIInChI=1S/C14H21N5O3/c1-4-5-6-18-12(20)13(21)19(14(18)22)10-16(2)8-11-7-15-17(3)9-11/h7,9H,4-6,8,10H2,1-3H3
InChIKeyXGPACJMWLLEQHT-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.40
Rot. Bonds7

About 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione

1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione (PubChem CID 31978823) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione
PubChem CID31978823
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CN(C)Cc2cnn(C)c2)C1=O
InChIInChI=1S/C14H21N5O3/c1-4-5-6-18-12(20)13(21)19(14(18)22)10-16(2)8-11-7-15-17(3)9-11/h7,9H,4-6,8,10H2,1-3H3
InChIKeyXGPACJMWLLEQHT-UHFFFAOYSA-N
XLogP0.40
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione (CID 31978823) is 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(CN(C)Cc2cnn(C)c2)C1=O.
What is the InChIKey of 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
The InChIKey is XGPACJMWLLEQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-4-5-6-18-12(20)13(21)19(14(18)22)10-16(2)8-11-7-15-17(3)9-11/h7,9H,4-6,8,10H2,1-3H3.
What are the key properties of 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione has a molecular weight of 307.35 g/mol, XLogP of 0.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 31978823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).