3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione

C15H14N4O2 — CID 107590309

IUPAC3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2cncnc2)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C15H14N4O2/c20-13-6-7-19(12-8-16-10-17-9-12)15(21)14(18-13)11-4-2-1-3-5-11/h1-5,8-10,14H,6-7H2,(H,18,20)
InChIKeyMLQKSIIZLVXIOY-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.07
Rot. Bonds2

About 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione

3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione (PubChem CID 107590309) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione
PubChem CID107590309
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2cncnc2)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C15H14N4O2/c20-13-6-7-19(12-8-16-10-17-9-12)15(21)14(18-13)11-4-2-1-3-5-11/h1-5,8-10,14H,6-7H2,(H,18,20)
InChIKeyMLQKSIIZLVXIOY-UHFFFAOYSA-N
XLogP1.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883939
3-cyclopropyl-1-phenyl-1,4-diazepane-2,5-dione
CID 64958816
1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 80697164
1-pyrimidin-5-yl-1,4-diazepane-2,5-dione
CID 107590246
2-oxo-2-[(3R,4S)-5-oxo-4-phenyl-1-pyrimidin-5-ylpyrrolidin-3-yl]acetic acid
CID 138523512
3-tert-butyl-1-phenyl-1,4-diazepane-2,5-dione
CID 64958740
1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64960044
1-pentyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64883359
3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64965757
3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
CID 64956259
1-pyrimidin-5-ylpyrrolidine-2,3-dione
CID 107588849
1-(4-methylpentyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64970595

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione (CID 107590309) is 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione is O=C1CCN(c2cncnc2)C(=O)C(c2ccccc2)N1.
What is the InChIKey of 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione?
The InChIKey is MLQKSIIZLVXIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-13-6-7-19(12-8-16-10-17-9-12)15(21)14(18-13)11-4-2-1-3-5-11/h1-5,8-10,14H,6-7H2,(H,18,20).
What are the key properties of 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione?
3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione has a molecular weight of 282.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-pyrimidin-5-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107590309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).