[2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea

C22H21F3N6O3 — CID 155527519

IUPAC[2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea
SMILESNC(=O)Nc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6O3/c23-22(24,25)14-1-7-17(8-2-14)34-19-18(29-20(26)32)13-27-21(30-19)28-15-3-5-16(6-4-15)31-9-11-33-12-10-31/h1-8,13H,9-12H2,(H3,26,29,32)(H,27,28,30)
InChIKeyBJPHSHCMKSGXGS-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.36
Rot. Bonds6

About [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea

[2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea (PubChem CID 155527519) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea
PubChem CID155527519
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name[2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea
SMILESNC(=O)Nc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6O3/c23-22(24,25)14-1-7-17(8-2-14)34-19-18(29-20(26)32)13-27-21(30-19)28-15-3-5-16(6-4-15)31-9-11-33-12-10-31/h1-8,13H,9-12H2,(H3,26,29,32)(H,27,28,30)
InChIKeyBJPHSHCMKSGXGS-UHFFFAOYSA-N
XLogP4.36
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea (CID 155527519) is [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea is NC(=O)Nc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea?
The InChIKey is BJPHSHCMKSGXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c23-22(24,25)14-1-7-17(8-2-14)34-19-18(29-20(26)32)13-27-21(30-19)28-15-3-5-16(6-4-15)31-9-11-33-12-10-31/h1-8,13H,9-12H2,(H3,26,29,32)(H,27,28,30).
What are the key properties of [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea?
[2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea has a molecular weight of 474.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 155527519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).