2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine

C45H43N9O6 — CID 159872953

IUPAC2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine
SMILESCCOc1ccc(-c2nc(C#N)c3c(n2)N(c2ccccc2C)C(=O)C3)cc1.NO.[H]/N=C(\CO)c1nc(-c2ccc(OCC)cc2)nc2c1CC(=O)N2c1ccccc1C
InChIInChI=1S/C23H22N4O3.C22H18N4O2.H3NO/c1-3-30-16-10-8-15(9-11-16)22-25-21(18(24)13-28)17-12-20(29)27(23(17)26-22)19-7-5-4-6-14(19)2;1-3-28-16-10-8-15(9-11-16)21-24-18(13-23)17-12-20(27)26(22(17)25-21)19-7-5-4-6-14(19)2;1-2/h4-11,24,28H,3,12-13H2,1-2H3;4-11H,3,12H2,1-2H3;2H,1H2/b24-18+;;
InChIKeyNSNSCEXSAOBCAX-NGYXEANZSA-N
MW805.90 g/mol
LogP6.71
Rot. Bonds10

About 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine

2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine (PubChem CID 159872953) has the molecular formula C45H43N9O6 and a molecular weight of 805.90 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine
PubChem CID159872953
Molecular FormulaC45H43N9O6
Molecular Weight805.90 g/mol
Exact Mass805.33
IUPAC Name2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine
SMILESCCOc1ccc(-c2nc(C#N)c3c(n2)N(c2ccccc2C)C(=O)C3)cc1.NO.[H]/N=C(\CO)c1nc(-c2ccc(OCC)cc2)nc2c1CC(=O)N2c1ccccc1C
InChIInChI=1S/C23H22N4O3.C22H18N4O2.H3NO/c1-3-30-16-10-8-15(9-11-16)22-25-21(18(24)13-28)17-12-20(29)27(23(17)26-22)19-7-5-4-6-14(19)2;1-3-28-16-10-8-15(9-11-16)21-24-18(13-23)17-12-20(27)26(22(17)25-21)19-7-5-4-6-14(19)2;1-2/h4-11,24,28H,3,12-13H2,1-2H3;4-11H,3,12H2,1-2H3;2H,1H2/b24-18+;;
InChIKeyNSNSCEXSAOBCAX-NGYXEANZSA-N
XLogP6.71
TPSA224.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.90
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 161223016
7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 162106166
2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol
CID 161487639
[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate
CID 130298945
N,N-dimethyl-7-(2-methylphenyl)-2-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;7-(2-methylphenyl)-2-(4-methylphenyl)-4-(morpholine-4-carbonyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-(2-methylphenyl)-2-(4-methylphenyl)-4-(piperazine-1-carbonyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-(2-methylphenyl)-2-(4-methylphenyl)-4-(piperidine-1-carbonyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160596997
[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate
CID 130298893
tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate
CID 130339996
3-anilino-4-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110588436
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
5-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
CID 23732214
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine?
The IUPAC name of 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine (CID 159872953) is 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine is CCOc1ccc(-c2nc(C#N)c3c(n2)N(c2ccccc2C)C(=O)C3)cc1.NO.[H]/N=C(\CO)c1nc(-c2ccc(OCC)cc2)nc2c1CC(=O)N2c1ccccc1C.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine?
The InChIKey is NSNSCEXSAOBCAX-NGYXEANZSA-N. The full InChI is InChI=1S/C23H22N4O3.C22H18N4O2.H3NO/c1-3-30-16-10-8-15(9-11-16)22-25-21(18(24)13-28)17-12-20(29)27(23(17)26-22)19-7-5-4-6-14(19)2;1-3-28-16-10-8-15(9-11-16)21-24-18(13-23)17-12-20(27)26(22(17)25-21)19-7-5-4-6-14(19)2;1-2/h4-11,24,28H,3,12-13H2,1-2H3;4-11H,3,12H2,1-2H3;2H,1H2/b24-18+;;.
What are the key properties of 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine?
2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine has a molecular weight of 805.90 g/mol, XLogP of 6.71, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine is sourced from PubChem (CID 159872953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).