1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea

C22H21F4N5O2 — CID 69208185

IUPAC1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESCC(Nc1nccc(N(C(=O)Nc2cc(F)c(F)cc2F)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C22H21F4N5O2/c1-12(22(2,3)33)28-20-27-9-8-19(30-20)31(14-6-4-13(23)5-7-14)21(32)29-18-11-16(25)15(24)10-17(18)26/h4-12,33H,1-3H3,(H,29,32)(H,27,28,30)
InChIKeyQJBDAVPELKDDLS-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.97
Rot. Bonds6

About 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea

1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 69208185) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID69208185
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESCC(Nc1nccc(N(C(=O)Nc2cc(F)c(F)cc2F)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C22H21F4N5O2/c1-12(22(2,3)33)28-20-27-9-8-19(30-20)31(14-6-4-13(23)5-7-14)21(32)29-18-11-16(25)15(24)10-17(18)26/h4-12,33H,1-3H3,(H,29,32)(H,27,28,30)
InChIKeyQJBDAVPELKDDLS-UHFFFAOYSA-N
XLogP4.97
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea (CID 69208185) is 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea is CC(Nc1nccc(N(C(=O)Nc2cc(F)c(F)cc2F)c2ccc(F)cc2)n1)C(C)(C)O.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is QJBDAVPELKDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-12(22(2,3)33)28-20-27-9-8-19(30-20)31(14-6-4-13(23)5-7-14)21(32)29-18-11-16(25)15(24)10-17(18)26/h4-12,33H,1-3H3,(H,29,32)(H,27,28,30).
What are the key properties of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea?
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 463.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 69208185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).