N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C21H30N8 — CID 111208128

IUPACN'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N2CCCCC2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N8/c1-22-20(28-12-14-29(15-13-28)21-24-7-5-8-25-21)26-17-18-6-9-23-19(16-18)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3,(H,22,26)
InChIKeyJCWPYKIFOLKVST-UHFFFAOYSA-N
MW394.53 g/mol
LogP1.76
Rot. Bonds4

About N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111208128) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111208128
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC NameN'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N2CCCCC2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N8/c1-22-20(28-12-14-29(15-13-28)21-24-7-5-8-25-21)26-17-18-6-9-23-19(16-18)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3,(H,22,26)
InChIKeyJCWPYKIFOLKVST-UHFFFAOYSA-N
XLogP1.76
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 51.76
H-Bond Donors ≤ 51
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

N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N'-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130643
4-(3-methoxyphenyl)-N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111291287
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451577
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442861
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733011
2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 111984993
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111984955
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205148
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111208128) is N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1ccnc(N2CCCCC2)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is JCWPYKIFOLKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-22-20(28-12-14-29(15-13-28)21-24-7-5-8-25-21)26-17-18-6-9-23-19(16-18)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3,(H,22,26).
What are the key properties of N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 394.53 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111208128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).