4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol

C13H14ClN5O2 — CID 135497937

IUPAC4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2ncnc(Cl)c2N)ccc1O
InChIInChI=1S/C13H14ClN5O2/c1-2-21-10-5-8(3-4-9(10)20)6-18-19-13-11(15)12(14)16-7-17-13/h3-7,20H,2,15H2,1H3,(H,16,17,19)/b18-6+
InChIKeyDIUOINJFAYCKNX-NGYBGAFCSA-N
MW307.74 g/mol
LogP2.26
Rot. Bonds5

About 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol

4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 135497937) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol
PubChem CID135497937
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2ncnc(Cl)c2N)ccc1O
InChIInChI=1S/C13H14ClN5O2/c1-2-21-10-5-8(3-4-9(10)20)6-18-19-13-11(15)12(14)16-7-17-13/h3-7,20H,2,15H2,1H3,(H,16,17,19)/b18-6+
InChIKeyDIUOINJFAYCKNX-NGYBGAFCSA-N
XLogP2.26
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135460447
2-{(1E)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-azavinyl}-6-methoxyphenol
CID 135452765
2-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}-6-methoxyphenol
CID 135521558
3-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 9685289
4-{(E)-[2-(2-amino-6-methylpyrimidin-4-yl)hydrazinylidene]methyl}-2-methoxyphenol
CID 135648201
3,4-Dimethoxybenzaldehyde (4-amino-6-chloro-2-pyrimidinyl)hydrazone
CID 9590952
4-chloro-6-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]pyrimidin-5-amine
CID 9685297
6-chloro-N4-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine
CID 4894174
2-ethoxy-4-[(Z)-{2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]hydrazinylidene}methyl]phenol
CID 135628988
2-[[(5-Amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 4885862
4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135606748
4-Amino-6-[2-(3,4-dimethoxybenzylidene)hydrazinyl]pyrimidine-5-carbonitrile
CID 156612599

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol (CID 135497937) is 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(/C=N/Nc2ncnc(Cl)c2N)ccc1O.
What is the InChIKey of 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol?
The InChIKey is DIUOINJFAYCKNX-NGYBGAFCSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-2-21-10-5-8(3-4-9(10)20)6-18-19-13-11(15)12(14)16-7-17-13/h3-7,20H,2,15H2,1H3,(H,16,17,19)/b18-6+.
What are the key properties of 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol?
4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol has a molecular weight of 307.74 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-2-ethoxyphenol is sourced from PubChem (CID 135497937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).