1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea

C21H14Cl2N4O2 — CID 46183806

IUPAC1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc3ccccn3c2=O)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H14Cl2N4O2/c22-14-9-15(23)11-17(10-14)26-21(29)25-16-6-4-13(5-7-16)18-12-24-19-3-1-2-8-27(19)20(18)28/h1-12H,(H2,25,26,29)
InChIKeyCEWBWLAOSAPIQB-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.31
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea

1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea (PubChem CID 46183806) has the molecular formula C21H14Cl2N4O2 and a molecular weight of 425.28 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea
PubChem CID46183806
Molecular FormulaC21H14Cl2N4O2
Molecular Weight425.28 g/mol
Exact Mass424.05
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc3ccccn3c2=O)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H14Cl2N4O2/c22-14-9-15(23)11-17(10-14)26-21(29)25-16-6-4-13(5-7-16)18-12-24-19-3-1-2-8-27(19)20(18)28/h1-12H,(H2,25,26,29)
InChIKeyCEWBWLAOSAPIQB-UHFFFAOYSA-N
XLogP5.31
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea (CID 46183806) is 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2cnc3ccccn3c2=O)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea?
The InChIKey is CEWBWLAOSAPIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O2/c22-14-9-15(23)11-17(10-14)26-21(29)25-16-6-4-13(5-7-16)18-12-24-19-3-1-2-8-27(19)20(18)28/h1-12H,(H2,25,26,29).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea?
1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea has a molecular weight of 425.28 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-(4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]urea is sourced from PubChem (CID 46183806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).