N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C22H28N6O2 — CID 111208044

IUPACN-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC#CCOc1cc(C/N=C(\NCC)N2CCN(c3ncccn3)CC2)ccc1OC
InChIInChI=1S/C22H28N6O2/c1-4-15-30-20-16-18(7-8-19(20)29-3)17-26-21(23-5-2)27-11-13-28(14-12-27)22-24-9-6-10-25-22/h1,6-10,16H,5,11-15,17H2,2-3H3,(H,23,26)
InChIKeyXPMJKOGPFGSMDP-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.78
Rot. Bonds7

About N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111208044) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111208044
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC#CCOc1cc(C/N=C(\NCC)N2CCN(c3ncccn3)CC2)ccc1OC
InChIInChI=1S/C22H28N6O2/c1-4-15-30-20-16-18(7-8-19(20)29-3)17-26-21(23-5-2)27-11-13-28(14-12-27)22-24-9-6-10-25-22/h1,6-10,16H,5,11-15,17H2,2-3H3,(H,23,26)
InChIKeyXPMJKOGPFGSMDP-UHFFFAOYSA-N
XLogP1.78
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205419
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207715
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221413
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N-ethyl-N'-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205208
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207167

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111208044) is N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C#CCOc1cc(C/N=C(\NCC)N2CCN(c3ncccn3)CC2)ccc1OC.
What is the InChIKey of N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is XPMJKOGPFGSMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-4-15-30-20-16-18(7-8-19(20)29-3)17-26-21(23-5-2)27-11-13-28(14-12-27)22-24-9-6-10-25-22/h1,6-10,16H,5,11-15,17H2,2-3H3,(H,23,26).
What are the key properties of N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 408.51 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111208044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).