1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea

C19H13BrN4O2S — CID 122193770

IUPAC1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H13BrN4O2S/c20-12-2-1-3-14(10-12)24-19(25)23-13-4-6-15(7-5-13)26-17-16-8-9-27-18(16)22-11-21-17/h1-11H,(H2,23,24,25)
InChIKeyPUIMLXYJXGFFNV-UHFFFAOYSA-N
MW441.31 g/mol
LogP5.89
Rot. Bonds4

About 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea

1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea (PubChem CID 122193770) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
PubChem CID122193770
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC Name1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H13BrN4O2S/c20-12-2-1-3-14(10-12)24-19(25)23-13-4-6-15(7-5-13)26-17-16-8-9-27-18(16)22-11-21-17/h1-11H,(H2,23,24,25)
InChIKeyPUIMLXYJXGFFNV-UHFFFAOYSA-N
XLogP5.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.89
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-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea (CID 122193770) is 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea is O=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The InChIKey is PUIMLXYJXGFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c20-12-2-1-3-14(10-12)24-19(25)23-13-4-6-15(7-5-13)26-17-16-8-9-27-18(16)22-11-21-17/h1-11H,(H2,23,24,25).
What are the key properties of 1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
1-(3-bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea has a molecular weight of 441.31 g/mol, XLogP of 5.89, 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-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea is sourced from PubChem (CID 122193770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).