N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H26N6O — CID 119121203

IUPACN'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCOc1ccccc1C1(C/N=C(\N)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H26N6O/c1-27-17-6-3-2-5-16(17)20(7-8-20)15-24-18(21)25-11-13-26(14-12-25)19-22-9-4-10-23-19/h2-6,9-10H,7-8,11-15H2,1H3,(H2,21,24)
InChIKeyMDKXQQGFTSOVBB-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.65
Rot. Bonds5

About N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119121203) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119121203
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC NameN'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCOc1ccccc1C1(C/N=C(\N)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H26N6O/c1-27-17-6-3-2-5-16(17)20(7-8-20)15-24-18(21)25-11-13-26(14-12-25)19-22-9-4-10-23-19/h2-6,9-10H,7-8,11-15H2,1H3,(H2,21,24)
InChIKeyMDKXQQGFTSOVBB-UHFFFAOYSA-N
XLogP1.65
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.65
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-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207305
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079001
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
CID 111078997
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111078968
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220995
N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164646
N'-[(1-methylsulfanylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120605910
N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662409
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120065
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119121203) is N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is COc1ccccc1C1(C/N=C(\N)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is MDKXQQGFTSOVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-27-17-6-3-2-5-16(17)20(7-8-20)15-24-18(21)25-11-13-26(14-12-25)19-22-9-4-10-23-19/h2-6,9-10H,7-8,11-15H2,1H3,(H2,21,24).
What are the key properties of N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 366.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119121203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).