1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H16F3N5O2 — CID 52948222

IUPAC1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c21
InChIInChI=1S/C21H16F3N5O2/c1-29-10-9-17-18(29)19(26-12-25-17)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H2,27,28,30)
InChIKeyGQDNVQMZOGVQNZ-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.42
Rot. Bonds4

About 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52948222) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID52948222
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c21
InChIInChI=1S/C21H16F3N5O2/c1-29-10-9-17-18(29)19(26-12-25-17)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H2,27,28,30)
InChIKeyGQDNVQMZOGVQNZ-UHFFFAOYSA-N
XLogP5.42
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52948222) is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c21.
What is the InChIKey of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GQDNVQMZOGVQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-29-10-9-17-18(29)19(26-12-25-17)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H2,27,28,30).
What are the key properties of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 427.39 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52948222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).