1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine

C20H18ClN5O2 — CID 66508240

IUPAC1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccc2c(c1)OCCO2)Nc1nccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H18ClN5O2/c21-15-4-2-14(3-5-15)16-7-8-23-20(25-16)26-19(22)24-12-13-1-6-17-18(11-13)28-10-9-27-17/h1-8,11H,9-10,12H2,(H3,22,23,24,25,26)
InChIKeyNOIPRQGQHOJNKG-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.49
Rot. Bonds4

About 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine

1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine (PubChem CID 66508240) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine
PubChem CID66508240
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccc2c(c1)OCCO2)Nc1nccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H18ClN5O2/c21-15-4-2-14(3-5-15)16-7-8-23-20(25-16)26-19(22)24-12-13-1-6-17-18(11-13)28-10-9-27-17/h1-8,11H,9-10,12H2,(H3,22,23,24,25,26)
InChIKeyNOIPRQGQHOJNKG-UHFFFAOYSA-N
XLogP3.49
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 66508239
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111045726
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 119120696
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 119118059
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate
CID 23619453
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 31106692
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111086592

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine?
The IUPAC name of 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine (CID 66508240) is 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine?
The canonical SMILES for 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine is N/C(=N\Cc1ccc2c(c1)OCCO2)Nc1nccc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine?
The InChIKey is NOIPRQGQHOJNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c21-15-4-2-14(3-5-15)16-7-8-23-20(25-16)26-19(22)24-12-13-1-6-17-18(11-13)28-10-9-27-17/h1-8,11H,9-10,12H2,(H3,22,23,24,25,26).
What are the key properties of 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine?
1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine has a molecular weight of 395.85 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine is sourced from PubChem (CID 66508240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).