1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea

C22H23FN6O2 — CID 27478210

IUPAC1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H23FN6O2/c1-15-14-20(29-10-12-31-13-11-29)28-21(24-15)25-17-6-8-19(9-7-17)27-22(30)26-18-4-2-16(23)3-5-18/h2-9,14H,10-13H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyKIPHMMXJRSBYEB-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea

1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 27478210) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea
PubChem CID27478210
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H23FN6O2/c1-15-14-20(29-10-12-31-13-11-29)28-21(24-15)25-17-6-8-19(9-7-17)27-22(30)26-18-4-2-16(23)3-5-18/h2-9,14H,10-13H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyKIPHMMXJRSBYEB-UHFFFAOYSA-N
XLogP4.15
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea (CID 27478210) is 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea is Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
The InChIKey is KIPHMMXJRSBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-15-14-20(29-10-12-31-13-11-29)28-21(24-15)25-17-6-8-19(9-7-17)27-22(30)26-18-4-2-16(23)3-5-18/h2-9,14H,10-13H2,1H3,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 422.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 27478210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).