N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide

C18H11Cl2N5O3 — CID 174765925

IUPACN-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESO=CNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H11Cl2N5O3/c19-10-4-5-12(20)13(7-10)25-17-14(22-18(25)28)16(21-8-26)23-15(24-17)9-2-1-3-11(27)6-9/h1-8,27H,(H,22,28)(H,21,23,24,26)
InChIKeyMJYXKVULGVKMRL-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.36
Rot. Bonds4

About N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide

N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide (PubChem CID 174765925) has the molecular formula C18H11Cl2N5O3 and a molecular weight of 416.22 g/mol. Its IUPAC name is N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide.

Molecular Properties

Compound NameN-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide
PubChem CID174765925
Molecular FormulaC18H11Cl2N5O3
Molecular Weight416.22 g/mol
Exact Mass415.02
IUPAC NameN-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESO=CNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H11Cl2N5O3/c19-10-4-5-12(20)13(7-10)25-17-14(22-18(25)28)16(21-8-26)23-15(24-17)9-2-1-3-11(27)6-9/h1-8,27H,(H,22,28)(H,21,23,24,26)
InChIKeyMJYXKVULGVKMRL-UHFFFAOYSA-N
XLogP3.36
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The IUPAC name of N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide (CID 174765925) is N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide.
What is the SMILES notation for N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The canonical SMILES for N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide is O=CNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The InChIKey is MJYXKVULGVKMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N5O3/c19-10-4-5-12(20)13(7-10)25-17-14(22-18(25)28)16(21-8-26)23-15(24-17)9-2-1-3-11(27)6-9/h1-8,27H,(H,22,28)(H,21,23,24,26).
What are the key properties of N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide has a molecular weight of 416.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2,5-dichlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide is sourced from PubChem (CID 174765925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).