N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C23H31N7O — CID 111205148

IUPACN'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N7O/c1-24-22(29-14-16-30(17-15-29)23-25-10-5-11-26-23)27-18-19-6-8-20(9-7-19)21(31)28-12-3-2-4-13-28/h5-11H,2-4,12-18H2,1H3,(H,24,27)
InChIKeyQQCTUULNISUUSM-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.00
Rot. Bonds4

About N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205148) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205148
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC NameN'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N7O/c1-24-22(29-14-16-30(17-15-29)23-25-10-5-11-26-23)27-18-19-6-8-20(9-7-19)21(31)28-12-3-2-4-13-28/h5-11H,2-4,12-18H2,1H3,(H,24,27)
InChIKeyQQCTUULNISUUSM-UHFFFAOYSA-N
XLogP2.00
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
N'-methyl-4-pyrimidin-2-yl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111206894
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 59768517
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208128
N-[4-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111207226
N'-methyl-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N',3,3-trimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738399
N-methyl-3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111207193

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205148) is N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is QQCTUULNISUUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-24-22(29-14-16-30(17-15-29)23-25-10-5-11-26-23)27-18-19-6-8-20(9-7-19)21(31)28-12-3-2-4-13-28/h5-11H,2-4,12-18H2,1H3,(H,24,27).
What are the key properties of N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 421.55 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).