1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea

C19H24F2N6O — CID 122294332

IUPAC1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCCCC2)nc(NCCNC(=O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C19H24F2N6O/c1-13-12-16(27-10-3-2-4-11-27)25-18(24-13)22-8-9-23-19(28)26-17-14(20)6-5-7-15(17)21/h5-7,12H,2-4,8-11H2,1H3,(H,22,24,25)(H2,23,26,28)
InChIKeyGSWGMAQMYNMABT-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.29
Rot. Bonds6

About 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea

1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (PubChem CID 122294332) has the molecular formula C19H24F2N6O and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
PubChem CID122294332
Molecular FormulaC19H24F2N6O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCCCC2)nc(NCCNC(=O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C19H24F2N6O/c1-13-12-16(27-10-3-2-4-11-27)25-18(24-13)22-8-9-23-19(28)26-17-14(20)6-5-7-15(17)21/h5-7,12H,2-4,8-11H2,1H3,(H,22,24,25)(H2,23,26,28)
InChIKeyGSWGMAQMYNMABT-UHFFFAOYSA-N
XLogP3.29
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (CID 122294332) is 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is Cc1cc(N2CCCCC2)nc(NCCNC(=O)Nc2c(F)cccc2F)n1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The InChIKey is GSWGMAQMYNMABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O/c1-13-12-16(27-10-3-2-4-11-27)25-18(24-13)22-8-9-23-19(28)26-17-14(20)6-5-7-15(17)21/h5-7,12H,2-4,8-11H2,1H3,(H,22,24,25)(H2,23,26,28).
What are the key properties of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 390.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 122294332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).