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

C19H12BrClN4O2S — CID 122193772

IUPAC1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc(Oc2ncnc3sccc23)cc1Cl
InChIInChI=1S/C19H12BrClN4O2S/c20-11-2-1-3-12(8-11)24-19(26)25-16-5-4-13(9-15(16)21)27-17-14-6-7-28-18(14)23-10-22-17/h1-10H,(H2,24,25,26)
InChIKeyBHCTVLPFBNCLFV-UHFFFAOYSA-N
MW475.76 g/mol
LogP6.54
Rot. Bonds4

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

1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea (PubChem CID 122193772) has the molecular formula C19H12BrClN4O2S and a molecular weight of 475.76 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
PubChem CID122193772
Molecular FormulaC19H12BrClN4O2S
Molecular Weight475.76 g/mol
Exact Mass473.96
IUPAC Name1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc(Oc2ncnc3sccc23)cc1Cl
InChIInChI=1S/C19H12BrClN4O2S/c20-11-2-1-3-12(8-11)24-19(26)25-16-5-4-13(9-15(16)21)27-17-14-6-7-28-18(14)23-10-22-17/h1-10H,(H2,24,25,26)
InChIKeyBHCTVLPFBNCLFV-UHFFFAOYSA-N
XLogP6.54
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 56.54
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-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea (CID 122193772) is 1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea is O=C(Nc1cccc(Br)c1)Nc1ccc(Oc2ncnc3sccc23)cc1Cl.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
The InChIKey is BHCTVLPFBNCLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4O2S/c20-11-2-1-3-12(8-11)24-19(26)25-16-5-4-13(9-15(16)21)27-17-14-6-7-28-18(14)23-10-22-17/h1-10H,(H2,24,25,26).
What are the key properties of 1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea?
1-(3-bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea has a molecular weight of 475.76 g/mol, XLogP of 6.54, 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-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea is sourced from PubChem (CID 122193772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).