2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C19H14ClN5O4 — CID 24938106

IUPAC2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(O)c3Cl)nc21
InChIInChI=1S/C19H14ClN5O4/c1-29-12-8-3-2-6-10(12)25-18-15(23-19(25)28)14(16(21)27)22-17(24-18)9-5-4-7-11(26)13(9)20/h2-8,26H,1H3,(H2,21,27)(H,23,28)
InChIKeySCIKYJVSHZIVIS-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.24
Rot. Bonds4

About 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 24938106) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID24938106
Molecular FormulaC19H14ClN5O4
Molecular Weight411.81 g/mol
Exact Mass411.07
IUPAC Name2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(O)c3Cl)nc21
InChIInChI=1S/C19H14ClN5O4/c1-29-12-8-3-2-6-10(12)25-18-15(23-19(25)28)14(16(21)27)22-17(24-18)9-5-4-7-11(26)13(9)20/h2-8,26H,1H3,(H2,21,27)(H,23,28)
InChIKeySCIKYJVSHZIVIS-UHFFFAOYSA-N
XLogP2.24
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 24938106) is 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(O)c3Cl)nc21.
What is the InChIKey of 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is SCIKYJVSHZIVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c1-29-12-8-3-2-6-10(12)25-18-15(23-19(25)28)14(16(21)27)22-17(24-18)9-5-4-7-11(26)13(9)20/h2-8,26H,1H3,(H2,21,27)(H,23,28).
What are the key properties of 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 411.81 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 24938106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).