1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea

C14H12F6N4O3S — CID 90141533

IUPAC1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc(OCC(F)(F)F)cc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C14H12F6N4O3S/c1-7-2-3-10(28-7)23-12(25)24-11-21-8(26-5-13(15,16)17)4-9(22-11)27-6-14(18,19)20/h2-4H,5-6H2,1H3,(H2,21,22,23,24,25)
InChIKeySPDQZLWAVHLUKX-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.37
Rot. Bonds6

About 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea (PubChem CID 90141533) has the molecular formula C14H12F6N4O3S and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea
PubChem CID90141533
Molecular FormulaC14H12F6N4O3S
Molecular Weight430.33 g/mol
Exact Mass430.05
IUPAC Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc(OCC(F)(F)F)cc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C14H12F6N4O3S/c1-7-2-3-10(28-7)23-12(25)24-11-21-8(26-5-13(15,16)17)4-9(22-11)27-6-14(18,19)20/h2-4H,5-6H2,1H3,(H2,21,22,23,24,25)
InChIKeySPDQZLWAVHLUKX-UHFFFAOYSA-N
XLogP4.37
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea 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-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea?
The IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea (CID 90141533) is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea.
What is the SMILES notation for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea?
The canonical SMILES for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea is Cc1ccc(NC(=O)Nc2nc(OCC(F)(F)F)cc(OCC(F)(F)F)n2)s1.
What is the InChIKey of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea?
The InChIKey is SPDQZLWAVHLUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N4O3S/c1-7-2-3-10(28-7)23-12(25)24-11-21-8(26-5-13(15,16)17)4-9(22-11)27-6-14(18,19)20/h2-4H,5-6H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea?
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea has a molecular weight of 430.33 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea is sourced from PubChem (CID 90141533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).