1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H20F3N5O3 — CID 164617023

IUPAC1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@H](O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C21H20F3N5O3/c1-13(30)11-25-18-10-19(27-12-26-18)32-17-7-5-15(6-8-17)28-20(31)29-16-4-2-3-14(9-16)21(22,23)24/h2-10,12-13,30H,11H2,1H3,(H,25,26,27)(H2,28,29,31)/t13-/m0/s1
InChIKeyBUJLMFKZIJWAPL-ZDUSSCGKSA-N
MW447.42 g/mol
LogP4.72
Rot. Bonds7

About 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 164617023) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID164617023
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@H](O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C21H20F3N5O3/c1-13(30)11-25-18-10-19(27-12-26-18)32-17-7-5-15(6-8-17)28-20(31)29-16-4-2-3-14(9-16)21(22,23)24/h2-10,12-13,30H,11H2,1H3,(H,25,26,27)(H2,28,29,31)/t13-/m0/s1
InChIKeyBUJLMFKZIJWAPL-ZDUSSCGKSA-N
XLogP4.72
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 164617023) is 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is C[C@H](O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BUJLMFKZIJWAPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-13(30)11-25-18-10-19(27-12-26-18)32-17-7-5-15(6-8-17)28-20(31)29-16-4-2-3-14(9-16)21(22,23)24/h2-10,12-13,30H,11H2,1H3,(H,25,26,27)(H2,28,29,31)/t13-/m0/s1.
What are the key properties of 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.42 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164617023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).