4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one

C17H20N4O4 — CID 59003841

IUPAC4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(CCC(C)=O)cc1OC
InChIInChI=1S/C17H20N4O4/c1-11(22)4-5-12-6-7-14(15(8-12)23-2)25-17-13(9-21-24-3)16(18)19-10-20-17/h6-10H,4-5H2,1-3H3,(H2,18,19,20)/b21-9+
InChIKeyPEJVDFJSVORKGO-ZVBGSRNCSA-N
MW344.37 g/mol
LogP2.36
Rot. Bonds8

About 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one

4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one (PubChem CID 59003841) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one
PubChem CID59003841
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(CCC(C)=O)cc1OC
InChIInChI=1S/C17H20N4O4/c1-11(22)4-5-12-6-7-14(15(8-12)23-2)25-17-13(9-21-24-3)16(18)19-10-20-17/h6-10H,4-5H2,1-3H3,(H2,18,19,20)/b21-9+
InChIKeyPEJVDFJSVORKGO-ZVBGSRNCSA-N
XLogP2.36
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethyl-2-methoxyphenoxy)-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine
CID 87389846
[4-(6-amino-5-ethylpyrimidin-4-yl)oxy-3-methoxyphenyl]methanol
CID 107745155
4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 59011917
5-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-4-fluoro-N,2-dimethylindole-1-carboxamide
CID 75037953
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
6-[(2,5-dichlorophenyl)methoxy]-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
CID 59003803
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea
CID 44511605
13-(3,4-dimethoxyphenyl)trideca-5,7,9-trienamide
CID 88651362
ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate
CID 141450461
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 2568679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one?
The IUPAC name of 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one (CID 59003841) is 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one.
What is the SMILES notation for 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one?
The canonical SMILES for 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one is CO/N=C/c1c(N)ncnc1Oc1ccc(CCC(C)=O)cc1OC.
What is the InChIKey of 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one?
The InChIKey is PEJVDFJSVORKGO-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11(22)4-5-12-6-7-14(15(8-12)23-2)25-17-13(9-21-24-3)16(18)19-10-20-17/h6-10H,4-5H2,1-3H3,(H2,18,19,20)/b21-9+.
What are the key properties of 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one?
4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one has a molecular weight of 344.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methoxyphenyl]butan-2-one is sourced from PubChem (CID 59003841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).