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

C20H15BrN4O2S — CID 122193771

IUPAC1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
SMILESCc1cc(Oc2ncnc3sccc23)ccc1NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H15BrN4O2S/c1-12-9-15(27-18-16-7-8-28-19(16)23-11-22-18)5-6-17(12)25-20(26)24-14-4-2-3-13(21)10-14/h2-11H,1H3,(H2,24,25,26)
InChIKeyXKJJQMZZLNLNRQ-UHFFFAOYSA-N
MW455.34 g/mol
LogP6.20
Rot. Bonds4

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

1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea (PubChem CID 122193771) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
PubChem CID122193771
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
SMILESCc1cc(Oc2ncnc3sccc23)ccc1NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H15BrN4O2S/c1-12-9-15(27-18-16-7-8-28-19(16)23-11-22-18)5-6-17(12)25-20(26)24-14-4-2-3-13(21)10-14/h2-11H,1H3,(H2,24,25,26)
InChIKeyXKJJQMZZLNLNRQ-UHFFFAOYSA-N
XLogP6.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 56.20
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-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea (CID 122193771) is 1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea is Cc1cc(Oc2ncnc3sccc23)ccc1NC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The InChIKey is XKJJQMZZLNLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c1-12-9-15(27-18-16-7-8-28-19(16)23-11-22-18)5-6-17(12)25-20(26)24-14-4-2-3-13(21)10-14/h2-11H,1H3,(H2,24,25,26).
What are the key properties of 1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
1-(3-bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea has a molecular weight of 455.34 g/mol, XLogP of 6.20, 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-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea is sourced from PubChem (CID 122193771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).