6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one

C28H40N4O2 — CID 162234128

IUPAC6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one
SMILESCc1cc(N2CCOCC2)nc(NCc2ccc(C(=O)CCCCCC3CCCCC3)cc2)n1
InChIInChI=1S/C28H40N4O2/c1-22-20-27(32-16-18-34-19-17-32)31-28(30-22)29-21-24-12-14-25(15-13-24)26(33)11-7-3-6-10-23-8-4-2-5-9-23/h12-15,20,23H,2-11,16-19,21H2,1H3,(H,29,30,31)
InChIKeyRXSFIOJOBONAEW-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.95
Rot. Bonds11

About 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one

6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one (PubChem CID 162234128) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one.

Molecular Properties

Compound Name6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one
PubChem CID162234128
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one
SMILESCc1cc(N2CCOCC2)nc(NCc2ccc(C(=O)CCCCCC3CCCCC3)cc2)n1
InChIInChI=1S/C28H40N4O2/c1-22-20-27(32-16-18-34-19-17-32)31-28(30-22)29-21-24-12-14-25(15-13-24)26(33)11-7-3-6-10-23-8-4-2-5-9-23/h12-15,20,23H,2-11,16-19,21H2,1H3,(H,29,30,31)
InChIKeyRXSFIOJOBONAEW-UHFFFAOYSA-N
XLogP5.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one?
The IUPAC name of 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one (CID 162234128) is 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one.
What is the SMILES notation for 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one?
The canonical SMILES for 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one is Cc1cc(N2CCOCC2)nc(NCc2ccc(C(=O)CCCCCC3CCCCC3)cc2)n1.
What is the InChIKey of 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one?
The InChIKey is RXSFIOJOBONAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-22-20-27(32-16-18-34-19-17-32)31-28(30-22)29-21-24-12-14-25(15-13-24)26(33)11-7-3-6-10-23-8-4-2-5-9-23/h12-15,20,23H,2-11,16-19,21H2,1H3,(H,29,30,31).
What are the key properties of 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one?
6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one has a molecular weight of 464.65 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-[4-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]hexan-1-one is sourced from PubChem (CID 162234128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).