1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea

C15H17F3N6O2 — CID 167854627

IUPAC1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea
SMILESCc1cnc(C2(NC(=O)Nc3ccnc(OCC(F)(F)F)n3)CCC2)[nH]1
InChIInChI=1S/C15H17F3N6O2/c1-9-7-20-11(21-9)14(4-2-5-14)24-12(25)22-10-3-6-19-13(23-10)26-8-15(16,17)18/h3,6-7H,2,4-5,8H2,1H3,(H,20,21)(H2,19,22,23,24,25)
InChIKeyBYHTZHHAVYXPBM-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.65
Rot. Bonds5

About 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea

1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea (PubChem CID 167854627) has the molecular formula C15H17F3N6O2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea
PubChem CID167854627
Molecular FormulaC15H17F3N6O2
Molecular Weight370.34 g/mol
Exact Mass370.14
IUPAC Name1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea
SMILESCc1cnc(C2(NC(=O)Nc3ccnc(OCC(F)(F)F)n3)CCC2)[nH]1
InChIInChI=1S/C15H17F3N6O2/c1-9-7-20-11(21-9)14(4-2-5-14)24-12(25)22-10-3-6-19-13(23-10)26-8-15(16,17)18/h3,6-7H,2,4-5,8H2,1H3,(H,20,21)(H2,19,22,23,24,25)
InChIKeyBYHTZHHAVYXPBM-UHFFFAOYSA-N
XLogP2.65
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
The IUPAC name of 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea (CID 167854627) is 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
The canonical SMILES for 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea is Cc1cnc(C2(NC(=O)Nc3ccnc(OCC(F)(F)F)n3)CCC2)[nH]1.
What is the InChIKey of 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
The InChIKey is BYHTZHHAVYXPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O2/c1-9-7-20-11(21-9)14(4-2-5-14)24-12(25)22-10-3-6-19-13(23-10)26-8-15(16,17)18/h3,6-7H,2,4-5,8H2,1H3,(H,20,21)(H2,19,22,23,24,25).
What are the key properties of 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea has a molecular weight of 370.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea is sourced from PubChem (CID 167854627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).