1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen

C12H17F5N4O2 — CID 168892254

IUPAC1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen
SMILESO=C(NCc1cc(OC(F)F)ncn1)NC1CC(C(F)(F)F)C1.[H][H].[H][H]
InChIInChI=1S/C12H13F5N4O2.2H2/c13-10(14)23-9-3-8(19-5-20-9)4-18-11(22)21-7-1-6(2-7)12(15,16)17;;/h3,5-7,10H,1-2,4H2,(H2,18,21,22);2*1H
InChIKeyJYHIBXJWUAQUQA-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.71
Rot. Bonds5

About 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen

1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen (PubChem CID 168892254) has the molecular formula C12H17F5N4O2 and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen
PubChem CID168892254
Molecular FormulaC12H17F5N4O2
Molecular Weight344.28 g/mol
Exact Mass344.13
IUPAC Name1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen
SMILESO=C(NCc1cc(OC(F)F)ncn1)NC1CC(C(F)(F)F)C1.[H][H].[H][H]
InChIInChI=1S/C12H13F5N4O2.2H2/c13-10(14)23-9-3-8(19-5-20-9)4-18-11(22)21-7-1-6(2-7)12(15,16)17;;/h3,5-7,10H,1-2,4H2,(H2,18,21,22);2*1H
InChIKeyJYHIBXJWUAQUQA-UHFFFAOYSA-N
XLogP2.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen 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 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
The IUPAC name of 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen (CID 168892254) is 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
The canonical SMILES for 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen is O=C(NCc1cc(OC(F)F)ncn1)NC1CC(C(F)(F)F)C1.[H][H].[H][H].
What is the InChIKey of 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
The InChIKey is JYHIBXJWUAQUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N4O2.2H2/c13-10(14)23-9-3-8(19-5-20-9)4-18-11(22)21-7-1-6(2-7)12(15,16)17;;/h3,5-7,10H,1-2,4H2,(H2,18,21,22);2*1H.
What are the key properties of 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen has a molecular weight of 344.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen is sourced from PubChem (CID 168892254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).