1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

C12H17BrN4O — CID 108915270

IUPAC1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1ncc(Br)cn1)C(C)(C)C
InChIInChI=1S/C12H17BrN4O/c1-8(12(2,3)4)5-16-11(18)17-10-14-6-9(13)7-15-10/h5-7H,1-4H3,(H2,14,15,16,17,18)/b8-5+
InChIKeyJKYMESVJZHXTSA-VMPITWQZSA-N
MW313.20 g/mol
LogP3.31
Rot. Bonds2

About 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (PubChem CID 108915270) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
PubChem CID108915270
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1ncc(Br)cn1)C(C)(C)C
InChIInChI=1S/C12H17BrN4O/c1-8(12(2,3)4)5-16-11(18)17-10-14-6-9(13)7-15-10/h5-7H,1-4H3,(H2,14,15,16,17,18)/b8-5+
InChIKeyJKYMESVJZHXTSA-VMPITWQZSA-N
XLogP3.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (CID 108915270) is 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is C/C(=C\NC(=O)Nc1ncc(Br)cn1)C(C)(C)C.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The InChIKey is JKYMESVJZHXTSA-VMPITWQZSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-8(12(2,3)4)5-16-11(18)17-10-14-6-9(13)7-15-10/h5-7H,1-4H3,(H2,14,15,16,17,18)/b8-5+.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea has a molecular weight of 313.20 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is sourced from PubChem (CID 108915270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).