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

C20H16BrN5O2 — CID 52942852

IUPAC1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c21
InChIInChI=1S/C20H16BrN5O2/c1-26-10-9-17-18(26)19(23-12-22-17)28-16-7-5-14(6-8-16)24-20(27)25-15-4-2-3-13(21)11-15/h2-12H,1H3,(H2,24,25,27)
InChIKeyILXHDTBTNRIASC-UHFFFAOYSA-N
MW438.29 g/mol
LogP5.17
Rot. Bonds4

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

1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52942852) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52942852
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c21
InChIInChI=1S/C20H16BrN5O2/c1-26-10-9-17-18(26)19(23-12-22-17)28-16-7-5-14(6-8-16)24-20(27)25-15-4-2-3-13(21)11-15/h2-12H,1H3,(H2,24,25,27)
InChIKeyILXHDTBTNRIASC-UHFFFAOYSA-N
XLogP5.17
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52942852) is 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c21.
What is the InChIKey of 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is ILXHDTBTNRIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-26-10-9-17-18(26)19(23-12-22-17)28-16-7-5-14(6-8-16)24-20(27)25-15-4-2-3-13(21)11-15/h2-12H,1H3,(H2,24,25,27).
What are the key properties of 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 438.29 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52942852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).