N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C23H32ClN7 — CID 111207990

IUPACN'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H32ClN7/c1-3-25-22(29-11-13-30(14-12-29)23-26-8-4-9-27-23)28-16-19-7-10-31(17-19)21-15-20(24)6-5-18(21)2/h4-6,8-9,15,19H,3,7,10-14,16-17H2,1-2H3,(H,25,28)
InChIKeyUDSIDQXCGXDCLM-UHFFFAOYSA-N
MW442.01 g/mol
LogP3.05
Rot. Bonds5

About N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207990) has the molecular formula C23H32ClN7 and a molecular weight of 442.01 g/mol. Its IUPAC name is N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207990
Molecular FormulaC23H32ClN7
Molecular Weight442.01 g/mol
Exact Mass441.24
IUPAC NameN'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H32ClN7/c1-3-25-22(29-11-13-30(14-12-29)23-26-8-4-9-27-23)28-16-19-7-10-31(17-19)21-15-20(24)6-5-18(21)2/h4-6,8-9,15,19H,3,7,10-14,16-17H2,1-2H3,(H,25,28)
InChIKeyUDSIDQXCGXDCLM-UHFFFAOYSA-N
XLogP3.05
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 53.05
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-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207299
4-acetyl-N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963322
methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255154
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205702
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941319
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933200
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine
CID 111094788
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207990) is N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is UDSIDQXCGXDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7/c1-3-25-22(29-11-13-30(14-12-29)23-26-8-4-9-27-23)28-16-19-7-10-31(17-19)21-15-20(24)6-5-18(21)2/h4-6,8-9,15,19H,3,7,10-14,16-17H2,1-2H3,(H,25,28).
What are the key properties of N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 442.01 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).