1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

C24H25F2N7O3 — CID 44514205

IUPAC1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N7O3/c25-17-3-6-20(19(26)15-17)28-24(34)27-18-4-1-16(2-5-18)21-29-22(32-7-11-35-12-8-32)31-23(30-21)33-9-13-36-14-10-33/h1-6,15H,7-14H2,(H2,27,28,34)
InChIKeyDFDWBKKKIUWMBT-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.13
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea (PubChem CID 44514205) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
PubChem CID44514205
Molecular FormulaC24H25F2N7O3
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N7O3/c25-17-3-6-20(19(26)15-17)28-24(34)27-18-4-1-16(2-5-18)21-29-22(32-7-11-35-12-8-32)31-23(30-21)33-9-13-36-14-10-33/h1-6,15H,7-14H2,(H2,27,28,34)
InChIKeyDFDWBKKKIUWMBT-UHFFFAOYSA-N
XLogP3.13
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea (CID 44514205) is 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea is O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
The InChIKey is DFDWBKKKIUWMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3/c25-17-3-6-20(19(26)15-17)28-24(34)27-18-4-1-16(2-5-18)21-29-22(32-7-11-35-12-8-32)31-23(30-21)33-9-13-36-14-10-33/h1-6,15H,7-14H2,(H2,27,28,34).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea has a molecular weight of 497.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea is sourced from PubChem (CID 44514205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).