N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide

C15H19F3N8O — CID 57263666

IUPACN-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCNC(=O)c2ncc[nH]2)n1
InChIInChI=1S/C15H19F3N8O/c16-15(17,18)9-24-14(19)26-11-4-6-20-10(25-11)3-1-2-5-23-13(27)12-21-7-8-22-12/h4,6-8H,1-3,5,9H2,(H,21,22)(H,23,27)(H3,19,20,24,25,26)
InChIKeyXAZCEUZGVJOPBI-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.24
Rot. Bonds8

About N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide

N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide (PubChem CID 57263666) has the molecular formula C15H19F3N8O and a molecular weight of 384.37 g/mol. Its IUPAC name is N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide
PubChem CID57263666
Molecular FormulaC15H19F3N8O
Molecular Weight384.37 g/mol
Exact Mass384.16
IUPAC NameN-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCNC(=O)c2ncc[nH]2)n1
InChIInChI=1S/C15H19F3N8O/c16-15(17,18)9-24-14(19)26-11-4-6-20-10(25-11)3-1-2-5-23-13(27)12-21-7-8-22-12/h4,6-8H,1-3,5,9H2,(H,21,22)(H,23,27)(H3,19,20,24,25,26)
InChIKeyXAZCEUZGVJOPBI-UHFFFAOYSA-N
XLogP1.24
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide (CID 57263666) is N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide is N/C(=N\CC(F)(F)F)Nc1ccnc(CCCCNC(=O)c2ncc[nH]2)n1.
What is the InChIKey of N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide?
The InChIKey is XAZCEUZGVJOPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N8O/c16-15(17,18)9-24-14(19)26-11-4-6-20-10(25-11)3-1-2-5-23-13(27)12-21-7-8-22-12/h4,6-8H,1-3,5,9H2,(H,21,22)(H,23,27)(H3,19,20,24,25,26).
What are the key properties of N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide?
N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide has a molecular weight of 384.37 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 57263666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).