4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide

C18H15ClN4O2 — CID 86622898

IUPAC4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc(Oc3ccnc(Cl)n3)c2)cc1
InChIInChI=1S/C18H15ClN4O2/c19-18-22-9-8-16(23-18)25-15-3-1-2-14(10-15)24-11-12-4-6-13(7-5-12)17(20)21/h1-10H,11H2,(H3,20,21)
InChIKeyGIXLMXNQLYRASV-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.79
Rot. Bonds6

About 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide

4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide (PubChem CID 86622898) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide
PubChem CID86622898
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc(Oc3ccnc(Cl)n3)c2)cc1
InChIInChI=1S/C18H15ClN4O2/c19-18-22-9-8-16(23-18)25-15-3-1-2-14(10-15)24-11-12-4-6-13(7-5-12)17(20)21/h1-10H,11H2,(H3,20,21)
InChIKeyGIXLMXNQLYRASV-UHFFFAOYSA-N
XLogP3.79
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.79
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

4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602735
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
CID 61032290
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
4-[(4-chlorophenyl)methoxy]pyridine-2-carboximidamide
CID 65126654
4-(quinolin-8-yloxymethyl)benzenecarboximidamide
CID 28825198
3-(2-chloropyrimidin-4-yl)oxybenzoic acid
CID 28875473
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide (CID 86622898) is 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2cccc(Oc3ccnc(Cl)n3)c2)cc1.
What is the InChIKey of 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide?
The InChIKey is GIXLMXNQLYRASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c19-18-22-9-8-16(23-18)25-15-3-1-2-14(10-15)24-11-12-4-6-13(7-5-12)17(20)21/h1-10H,11H2,(H3,20,21).
What are the key properties of 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide?
4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide has a molecular weight of 354.80 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide is sourced from PubChem (CID 86622898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).