3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea

C15H17BrN4O2 — CID 135433984

IUPAC3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1
InChIInChI=1S/C15H17BrN4O2/c1-3-20(4-2)15(22)19-14-17-12(11(16)13(21)18-14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,17,18,19,21,22)
InChIKeyMTUWPKCNYCVOMI-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.07
Rot. Bonds4

About 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea

3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea (PubChem CID 135433984) has the molecular formula C15H17BrN4O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea
PubChem CID135433984
Molecular FormulaC15H17BrN4O2
Molecular Weight365.23 g/mol
Exact Mass364.05
IUPAC Name3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1
InChIInChI=1S/C15H17BrN4O2/c1-3-20(4-2)15(22)19-14-17-12(11(16)13(21)18-14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,17,18,19,21,22)
InChIKeyMTUWPKCNYCVOMI-UHFFFAOYSA-N
XLogP3.07
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea?
The IUPAC name of 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea (CID 135433984) is 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea.
What is the SMILES notation for 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea?
The canonical SMILES for 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea is CCN(CC)C(=O)Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1.
What is the InChIKey of 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea?
The InChIKey is MTUWPKCNYCVOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2/c1-3-20(4-2)15(22)19-14-17-12(11(16)13(21)18-14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,17,18,19,21,22).
What are the key properties of 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea?
3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea has a molecular weight of 365.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-1,1-diethylurea is sourced from PubChem (CID 135433984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).