1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

C17H16BrN5O3 — CID 108872755

IUPAC1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)Nc3ncc(Br)cn3)cc2C1=O
InChIInChI=1S/C17H16BrN5O3/c1-9(2)8-23-14(24)12-4-3-11(5-13(12)15(23)25)21-17(26)22-16-19-6-10(18)7-20-16/h3-7,9H,8H2,1-2H3,(H2,19,20,21,22,26)
InChIKeyAAZTYOXFZBKYMQ-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.14
Rot. Bonds4

About 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108872755) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108872755
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)Nc3ncc(Br)cn3)cc2C1=O
InChIInChI=1S/C17H16BrN5O3/c1-9(2)8-23-14(24)12-4-3-11(5-13(12)15(23)25)21-17(26)22-16-19-6-10(18)7-20-16/h3-7,9H,8H2,1-2H3,(H2,19,20,21,22,26)
InChIKeyAAZTYOXFZBKYMQ-UHFFFAOYSA-N
XLogP3.14
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(4-methyl-2-pyridinyl)urea
CID 108872704
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea
CID 108872514
1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872480
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108872755) is 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is CC(C)CN1C(=O)c2ccc(NC(=O)Nc3ncc(Br)cn3)cc2C1=O.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is AAZTYOXFZBKYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-9(2)8-23-14(24)12-4-3-11(5-13(12)15(23)25)21-17(26)22-16-19-6-10(18)7-20-16/h3-7,9H,8H2,1-2H3,(H2,19,20,21,22,26).
What are the key properties of 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 418.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108872755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).