3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea

C22H21ClFN5O2 — CID 11546709

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
SMILESO=C(Nc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C22H21ClFN5O2/c23-18-3-1-2-4-19(18)27-22(30)29(17-7-5-15(24)6-8-17)20-9-12-25-21(28-20)26-16-10-13-31-14-11-16/h1-9,12,16H,10-11,13-14H2,(H,27,30)(H,25,26,28)
InChIKeyXKEDZOVPVFTUBR-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.23
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea

3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea (PubChem CID 11546709) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
PubChem CID11546709
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
SMILESO=C(Nc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C22H21ClFN5O2/c23-18-3-1-2-4-19(18)27-22(30)29(17-7-5-15(24)6-8-17)20-9-12-25-21(28-20)26-16-10-13-31-14-11-16/h1-9,12,16H,10-11,13-14H2,(H,27,30)(H,25,26,28)
InChIKeyXKEDZOVPVFTUBR-UHFFFAOYSA-N
XLogP5.23
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea (CID 11546709) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea is O=C(Nc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
The InChIKey is XKEDZOVPVFTUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c23-18-3-1-2-4-19(18)27-22(30)29(17-7-5-15(24)6-8-17)20-9-12-25-21(28-20)26-16-10-13-31-14-11-16/h1-9,12,16H,10-11,13-14H2,(H,27,30)(H,25,26,28).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea has a molecular weight of 441.89 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 11546709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).