N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide

C16H18N6O4 — CID 174885396

IUPACN-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1Cn1c(=O)[nH]c2c(NC=O)nc(NCCO)nc21
InChIInChI=1S/C16H18N6O4/c1-26-11-5-3-2-4-10(11)8-22-14-12(19-16(22)25)13(18-9-24)20-15(21-14)17-6-7-23/h2-5,9,23H,6-8H2,1H3,(H,19,25)(H2,17,18,20,21,24)
InChIKeyDJNSVYSUSMTKQO-UHFFFAOYSA-N
MW358.36 g/mol
LogP0.15
Rot. Bonds8

About N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide

N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide (PubChem CID 174885396) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
PubChem CID174885396
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC NameN-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1Cn1c(=O)[nH]c2c(NC=O)nc(NCCO)nc21
InChIInChI=1S/C16H18N6O4/c1-26-11-5-3-2-4-10(11)8-22-14-12(19-16(22)25)13(18-9-24)20-15(21-14)17-6-7-23/h2-5,9,23H,6-8H2,1H3,(H,19,25)(H2,17,18,20,21,24)
InChIKeyDJNSVYSUSMTKQO-UHFFFAOYSA-N
XLogP0.15
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
CID 174765922
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474695
ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate
CID 57474700
N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide
CID 174765679
N-[2-(3-hydroxyanilino)-9-[(2-methoxyphenyl)methyl]purin-6-yl]formamide
CID 174765912
N-[2-(3-hydroxyphenyl)-9-[(2-methoxyphenyl)methyl]purin-6-yl]formamide
CID 174765910
2-[2-[(2-methoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17294920
5-methoxy-3-[(2-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208271
6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
CID 90852703
9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 126469107
6-hydroxy-1-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-dione
CID 106260066

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
The IUPAC name of N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide (CID 174885396) is N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide.
What is the SMILES notation for N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
The canonical SMILES for N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide is COc1ccccc1Cn1c(=O)[nH]c2c(NC=O)nc(NCCO)nc21.
What is the InChIKey of N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
The InChIKey is DJNSVYSUSMTKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-26-11-5-3-2-4-10(11)8-22-14-12(19-16(22)25)13(18-9-24)20-15(21-14)17-6-7-23/h2-5,9,23H,6-8H2,1H3,(H,19,25)(H2,17,18,20,21,24).
What are the key properties of N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide has a molecular weight of 358.36 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide is sourced from PubChem (CID 174885396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).