1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea

C22H22F3N5O2 — CID 69211404

IUPAC1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea
SMILESCC(Nc1nccc(N(C(=O)Nc2c(F)ccc(F)c2F)c2ccccc2)n1)C(C)(C)O
InChIInChI=1S/C22H22F3N5O2/c1-13(22(2,3)32)27-20-26-12-11-17(28-20)30(14-7-5-4-6-8-14)21(31)29-19-16(24)10-9-15(23)18(19)25/h4-13,32H,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyACNCRUCIOMWEKL-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.84
Rot. Bonds6

About 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea

1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea (PubChem CID 69211404) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea
PubChem CID69211404
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea
SMILESCC(Nc1nccc(N(C(=O)Nc2c(F)ccc(F)c2F)c2ccccc2)n1)C(C)(C)O
InChIInChI=1S/C22H22F3N5O2/c1-13(22(2,3)32)27-20-26-12-11-17(28-20)30(14-7-5-4-6-8-14)21(31)29-19-16(24)10-9-15(23)18(19)25/h4-13,32H,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyACNCRUCIOMWEKL-UHFFFAOYSA-N
XLogP4.84
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)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-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea?
The IUPAC name of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea (CID 69211404) is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea?
The canonical SMILES for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea is CC(Nc1nccc(N(C(=O)Nc2c(F)ccc(F)c2F)c2ccccc2)n1)C(C)(C)O.
What is the InChIKey of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea?
The InChIKey is ACNCRUCIOMWEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13(22(2,3)32)27-20-26-12-11-17(28-20)30(14-7-5-4-6-8-14)21(31)29-19-16(24)10-9-15(23)18(19)25/h4-13,32H,1-3H3,(H,29,31)(H,26,27,28).
What are the key properties of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea?
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea has a molecular weight of 445.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea is sourced from PubChem (CID 69211404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).