2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide

C19H15ClN6O3 — CID 155535077

IUPAC2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(/C(N)=N\O)nc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C19H15ClN6O3/c1-29-13-5-3-2-4-12(13)26-18-15(23-19(26)27)14(16(21)25-28)22-17(24-18)10-6-8-11(20)9-7-10/h2-9,28H,1H3,(H2,21,25)(H,23,27)
InChIKeyFYGXFIMDHLCCKA-UHFFFAOYSA-N
MW410.82 g/mol
LogP2.53
Rot. Bonds4

About 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide

2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide (PubChem CID 155535077) has the molecular formula C19H15ClN6O3 and a molecular weight of 410.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide
PubChem CID155535077
Molecular FormulaC19H15ClN6O3
Molecular Weight410.82 g/mol
Exact Mass410.09
IUPAC Name2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(/C(N)=N\O)nc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C19H15ClN6O3/c1-29-13-5-3-2-4-12(13)26-18-15(23-19(26)27)14(16(21)25-28)22-17(24-18)10-6-8-11(20)9-7-10/h2-9,28H,1H3,(H2,21,25)(H,23,27)
InChIKeyFYGXFIMDHLCCKA-UHFFFAOYSA-N
XLogP2.53
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide?
The IUPAC name of 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide (CID 155535077) is 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide?
The canonical SMILES for 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide is COc1ccccc1-n1c(=O)[nH]c2c(/C(N)=N\O)nc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide?
The InChIKey is FYGXFIMDHLCCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O3/c1-29-13-5-3-2-4-12(13)26-18-15(23-19(26)27)14(16(21)25-28)22-17(24-18)10-6-8-11(20)9-7-10/h2-9,28H,1H3,(H2,21,25)(H,23,27).
What are the key properties of 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide?
2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide has a molecular weight of 410.82 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide is sourced from PubChem (CID 155535077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).