1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea

C22H19ClFN5O3 — CID 70498080

IUPAC1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea
SMILESCCN1Cc2c(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3F)ccnc2NC1=O
InChIInChI=1S/C22H19ClFN5O3/c1-2-29-12-14-18(9-10-25-20(14)28-22(29)31)32-19-8-7-13(11-16(19)24)26-21(30)27-17-6-4-3-5-15(17)23/h3-11H,2,12H2,1H3,(H,25,28,31)(H2,26,27,30)
InChIKeyFEUAIJMGLKIQHU-UHFFFAOYSA-N
MW455.88 g/mol
LogP5.68
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea

1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea (PubChem CID 70498080) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea
PubChem CID70498080
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC Name1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea
SMILESCCN1Cc2c(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3F)ccnc2NC1=O
InChIInChI=1S/C22H19ClFN5O3/c1-2-29-12-14-18(9-10-25-20(14)28-22(29)31)32-19-8-7-13(11-16(19)24)26-21(30)27-17-6-4-3-5-15(17)23/h3-11H,2,12H2,1H3,(H,25,28,31)(H2,26,27,30)
InChIKeyFEUAIJMGLKIQHU-UHFFFAOYSA-N
XLogP5.68
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.88
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea (CID 70498080) is 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea is CCN1Cc2c(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3F)ccnc2NC1=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea?
The InChIKey is FEUAIJMGLKIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c1-2-29-12-14-18(9-10-25-20(14)28-22(29)31)32-19-8-7-13(11-16(19)24)26-21(30)27-17-6-4-3-5-15(17)23/h3-11H,2,12H2,1H3,(H,25,28,31)(H2,26,27,30).
What are the key properties of 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea?
1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea has a molecular weight of 455.88 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 70498080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).