1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea

C21H27BrN6O4 — CID 59258726

IUPAC1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C21H27BrN6O4/c22-16-2-1-3-17(14-16)23-20(29)24-18-15-19(28-7-11-31-12-8-28)26-21(25-18)32-13-6-27-4-9-30-10-5-27/h1-3,14-15H,4-13H2,(H2,23,24,25,26,29)
InChIKeyRDXXOZRTHHBJBM-UHFFFAOYSA-N
MW507.39 g/mol
LogP2.43
Rot. Bonds7

About 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea

1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea (PubChem CID 59258726) has the molecular formula C21H27BrN6O4 and a molecular weight of 507.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
PubChem CID59258726
Molecular FormulaC21H27BrN6O4
Molecular Weight507.39 g/mol
Exact Mass506.13
IUPAC Name1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C21H27BrN6O4/c22-16-2-1-3-17(14-16)23-20(29)24-18-15-19(28-7-11-31-12-8-28)26-21(25-18)32-13-6-27-4-9-30-10-5-27/h1-3,14-15H,4-13H2,(H2,23,24,25,26,29)
InChIKeyRDXXOZRTHHBJBM-UHFFFAOYSA-N
XLogP2.43
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea (CID 59258726) is 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea is O=C(Nc1cccc(Br)c1)Nc1cc(N2CCOCC2)nc(OCCN2CCOCC2)n1.
What is the InChIKey of 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The InChIKey is RDXXOZRTHHBJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O4/c22-16-2-1-3-17(14-16)23-20(29)24-18-15-19(28-7-11-31-12-8-28)26-21(25-18)32-13-6-27-4-9-30-10-5-27/h1-3,14-15H,4-13H2,(H2,23,24,25,26,29).
What are the key properties of 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea has a molecular weight of 507.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea is sourced from PubChem (CID 59258726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).