N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C19H22N6O — CID 119147877

IUPACN'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCc1c(C/N=C(\N)N2CCN(c3ncccn3)CC2)oc2ccccc12
InChIInChI=1S/C19H22N6O/c1-14-15-5-2-3-6-16(15)26-17(14)13-23-18(20)24-9-11-25(12-10-24)19-21-7-4-8-22-19/h2-8H,9-13H2,1H3,(H2,20,23)
InChIKeyIMCLVWHXYORICD-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.17
Rot. Bonds3

About N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119147877) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119147877
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCc1c(C/N=C(\N)N2CCN(c3ncccn3)CC2)oc2ccccc12
InChIInChI=1S/C19H22N6O/c1-14-15-5-2-3-6-16(15)26-17(14)13-23-18(20)24-9-11-25(12-10-24)19-21-7-4-8-22-19/h2-8H,9-13H2,1H3,(H2,20,23)
InChIKeyIMCLVWHXYORICD-UHFFFAOYSA-N
XLogP2.17
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.17
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'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide
CID 111814282
N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662343
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120527
N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147865
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111603813
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111603812
N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148427

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119147877) is N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is Cc1c(C/N=C(\N)N2CCN(c3ncccn3)CC2)oc2ccccc12.
What is the InChIKey of N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is IMCLVWHXYORICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-14-15-5-2-3-6-16(15)26-17(14)13-23-18(20)24-9-11-25(12-10-24)19-21-7-4-8-22-19/h2-8H,9-13H2,1H3,(H2,20,23).
What are the key properties of N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 350.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119147877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).