N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C22H30FN7O — CID 111207552

IUPACN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H30FN7O/c1-24-21(29-8-10-30(11-9-29)22-25-6-3-7-26-22)27-17-20(28-12-14-31-15-13-28)18-4-2-5-19(23)16-18/h2-7,16,20H,8-15,17H2,1H3,(H,24,27)
InChIKeyPUSROKYFSZBQNZ-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.39
Rot. Bonds5

About N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207552) has the molecular formula C22H30FN7O and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207552
Molecular FormulaC22H30FN7O
Molecular Weight427.53 g/mol
Exact Mass427.25
IUPAC NameN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H30FN7O/c1-24-21(29-8-10-30(11-9-29)22-25-6-3-7-26-22)27-17-20(28-12-14-31-15-13-28)18-4-2-5-19(23)16-18/h2-7,16,20H,8-15,17H2,1H3,(H,24,27)
InChIKeyPUSROKYFSZBQNZ-UHFFFAOYSA-N
XLogP1.39
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.39
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-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207894
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206684
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167120
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221324
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453956
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466
4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 109450457
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746888
1-cyclohexyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110957533
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207552) is N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is PUSROKYFSZBQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O/c1-24-21(29-8-10-30(11-9-29)22-25-6-3-7-26-22)27-17-20(28-12-14-31-15-13-28)18-4-2-5-19(23)16-18/h2-7,16,20H,8-15,17H2,1H3,(H,24,27).
What are the key properties of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 427.53 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).