N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide

C19H14ClN5O4 — CID 174956253

IUPACN-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(NC=O)nc(-c3cccc(O)c3Cl)nc21
InChIInChI=1S/C19H14ClN5O4/c1-29-13-8-3-2-6-11(13)25-18-15(22-19(25)28)17(21-9-26)23-16(24-18)10-5-4-7-12(27)14(10)20/h2-9,27H,1H3,(H,22,28)(H,21,23,24,26)
InChIKeyOYPYFMNEJAWOES-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.71
Rot. Bonds5

About N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide

N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide (PubChem CID 174956253) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide.

Molecular Properties

Compound NameN-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide
PubChem CID174956253
Molecular FormulaC19H14ClN5O4
Molecular Weight411.81 g/mol
Exact Mass411.07
IUPAC NameN-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(NC=O)nc(-c3cccc(O)c3Cl)nc21
InChIInChI=1S/C19H14ClN5O4/c1-29-13-8-3-2-6-11(13)25-18-15(22-19(25)28)17(21-9-26)23-16(24-18)10-5-4-7-12(27)14(10)20/h2-9,27H,1H3,(H,22,28)(H,21,23,24,26)
InChIKeyOYPYFMNEJAWOES-UHFFFAOYSA-N
XLogP2.71
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The IUPAC name of N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide (CID 174956253) is N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide.
What is the SMILES notation for N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The canonical SMILES for N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide is COc1ccccc1-n1c(=O)[nH]c2c(NC=O)nc(-c3cccc(O)c3Cl)nc21.
What is the InChIKey of N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The InChIKey is OYPYFMNEJAWOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c1-29-13-8-3-2-6-11(13)25-18-15(22-19(25)28)17(21-9-26)23-16(24-18)10-5-4-7-12(27)14(10)20/h2-9,27H,1H3,(H,22,28)(H,21,23,24,26).
What are the key properties of N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide has a molecular weight of 411.81 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide is sourced from PubChem (CID 174956253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).