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

C20H18F3N5O3 — CID 24998584

IUPAC1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(NCCO)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)13-2-1-3-15(10-13)28-19(30)27-14-4-6-16(7-5-14)31-18-11-17(24-8-9-29)25-12-26-18/h1-7,10-12,29H,8-9H2,(H,24,25,26)(H2,27,28,30)
InChIKeyOFILTDUVSIVKNP-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.34
Rot. Bonds7

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

1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24998584) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24998584
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(NCCO)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)13-2-1-3-15(10-13)28-19(30)27-14-4-6-16(7-5-14)31-18-11-17(24-8-9-29)25-12-26-18/h1-7,10-12,29H,8-9H2,(H,24,25,26)(H2,27,28,30)
InChIKeyOFILTDUVSIVKNP-UHFFFAOYSA-N
XLogP4.34
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24998584) is 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2cc(NCCO)ncn2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OFILTDUVSIVKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)13-2-1-3-15(10-13)28-19(30)27-14-4-6-16(7-5-14)31-18-11-17(24-8-9-29)25-12-26-18/h1-7,10-12,29H,8-9H2,(H,24,25,26)(H2,27,28,30).
What are the key properties of 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 433.39 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24998584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).