N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide

C20H33N7O2 — CID 110039127

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N7O2/c1-26(2)18(28)15-24-19(23-14-17-6-3-4-13-29-17)25-16-7-11-27(12-8-16)20-21-9-5-10-22-20/h5,9-10,16-17H,3-4,6-8,11-15H2,1-2H3,(H2,23,24,25)
InChIKeyHOOMEISMQNVXOI-UHFFFAOYSA-N
MW403.53 g/mol
LogP0.64
Rot. Bonds6

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide (PubChem CID 110039127) has the molecular formula C20H33N7O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
PubChem CID110039127
Molecular FormulaC20H33N7O2
Molecular Weight403.53 g/mol
Exact Mass403.27
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N7O2/c1-26(2)18(28)15-24-19(23-14-17-6-3-4-13-29-17)25-16-7-11-27(12-8-16)20-21-9-5-10-22-20/h5,9-10,16-17H,3-4,6-8,11-15H2,1-2H3,(H2,23,24,25)
InChIKeyHOOMEISMQNVXOI-UHFFFAOYSA-N
XLogP0.64
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110040531
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110045645
2-[[ethylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039143
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]acetamide
CID 110039319
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041174
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110039494
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide (CID 110039127) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide?
The InChIKey is HOOMEISMQNVXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O2/c1-26(2)18(28)15-24-19(23-14-17-6-3-4-13-29-17)25-16-7-11-27(12-8-16)20-21-9-5-10-22-20/h5,9-10,16-17H,3-4,6-8,11-15H2,1-2H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide has a molecular weight of 403.53 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide is sourced from PubChem (CID 110039127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).