1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea

C14H21F3N4O2 — CID 175464397

IUPAC1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea
SMILESCCCCC(C)NC(=O)NCc1nccc(OCC(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O2/c1-3-4-5-10(2)20-13(22)19-8-11-18-7-6-12(21-11)23-9-14(15,16)17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyCFVNPAWFYPRUJK-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.80
Rot. Bonds8

About 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea

1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea (PubChem CID 175464397) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea
PubChem CID175464397
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea
SMILESCCCCC(C)NC(=O)NCc1nccc(OCC(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O2/c1-3-4-5-10(2)20-13(22)19-8-11-18-7-6-12(21-11)23-9-14(15,16)17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyCFVNPAWFYPRUJK-UHFFFAOYSA-N
XLogP2.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]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-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea?
The IUPAC name of 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea (CID 175464397) is 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea.
What is the SMILES notation for 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea?
The canonical SMILES for 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea is CCCCC(C)NC(=O)NCc1nccc(OCC(F)(F)F)n1.
What is the InChIKey of 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea?
The InChIKey is CFVNPAWFYPRUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-3-4-5-10(2)20-13(22)19-8-11-18-7-6-12(21-11)23-9-14(15,16)17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea?
1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea has a molecular weight of 334.34 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-3-[[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl]urea is sourced from PubChem (CID 175464397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).