2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide

C21H35N7O — CID 110039155

IUPAC2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCC1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H35N7O/c1-27(2)19(29)16-25-20(24-15-17-7-4-3-5-8-17)26-18-9-13-28(14-10-18)21-22-11-6-12-23-21/h6,11-12,17-18H,3-5,7-10,13-16H2,1-2H3,(H2,24,25,26)
InChIKeyWUPFKMKGJJWNKX-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.65
Rot. Bonds6

About 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039155) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110039155
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCC1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H35N7O/c1-27(2)19(29)16-25-20(24-15-17-7-4-3-5-8-17)26-18-9-13-28(14-10-18)21-22-11-6-12-23-21/h6,11-12,17-18H,3-5,7-10,13-16H2,1-2H3,(H2,24,25,26)
InChIKeyWUPFKMKGJJWNKX-UHFFFAOYSA-N
XLogP1.65
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[ethylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039143
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039127
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039156
2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110046433
2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039121
N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 110039141
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040907
2-[[(cyclohexylmethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042422
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110040589
2-[[N'-benzyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039108

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 110039155) is 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCC1CCCCC1)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is WUPFKMKGJJWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-27(2)19(29)16-25-20(24-15-17-7-4-3-5-8-17)26-18-9-13-28(14-10-18)21-22-11-6-12-23-21/h6,11-12,17-18H,3-5,7-10,13-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 401.56 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).