2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride

C39H33Cl4N9O10 — CID 160521557

IUPAC2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.COc1cnc(Cl)nc1Oc1cccc(N)c1.COc1cnc(Cl)nc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3.C11H8ClN3O4.C11H10ClN3O2.C3H3ClO/c1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-18-9-6-13-11(12)14-10(9)19-8-4-2-3-7(5-8)15(16)17;1-16-9-6-14-11(12)15-10(9)17-8-4-2-3-7(13)5-8;1-2-3(4)5/h3-8H,1H2,2H3,(H,17,19);2-6H,1H3;2-6H,13H2,1H3;2H,1H2
InChIKeyQUINJOCABAWRJE-UHFFFAOYSA-N
MW929.56 g/mol
LogP9.35
Rot. Bonds13

About 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride

2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 160521557) has the molecular formula C39H33Cl4N9O10 and a molecular weight of 929.56 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID160521557
Molecular FormulaC39H33Cl4N9O10
Molecular Weight929.56 g/mol
Exact Mass927.11
IUPAC Name2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.COc1cnc(Cl)nc1Oc1cccc(N)c1.COc1cnc(Cl)nc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3.C11H8ClN3O4.C11H10ClN3O2.C3H3ClO/c1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-18-9-6-13-11(12)14-10(9)19-8-4-2-3-7(5-8)15(16)17;1-16-9-6-14-11(12)15-10(9)17-8-4-2-3-7(13)5-8;1-2-3(4)5/h3-8H,1H2,2H3,(H,17,19);2-6H,1H3;2-6H,13H2,1H3;2H,1H2
InChIKeyQUINJOCABAWRJE-UHFFFAOYSA-N
XLogP9.35
TPSA248.05 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.56
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;4-(3-aminophenoxy)-5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidin-2-amine;N-[3-[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-(3-nitrophenoxy)pyrimidin-2-amine;deuteriooxy formate;2,5-dichloro-4-(3-nitrophenoxy)pyrimidine;4-dimethylphosphoryl-2-methoxyaniline;fluoromethane;methane;3-nitrophenol;prop-2-enoyl chloride;2,4,5-trichloropyrimidine
CID 157257403
dipotassium;4-(3-aminophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrimidin-2-amine;deuterio(fluoro)methane;bis(2,5-dichloro-4-(3-nitrophenoxy)pyrimidine);hydride;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol;oxido formate;2,4,5-trichloropyrimidine
CID 158626194
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;2-chloro-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidine;2,4-dichlorothieno[3,2-d]pyrimidine;iron;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidin-2-amine;3-nitrophenol;prop-2-enoyl chloride
CID 158732399
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
2-chloro-5-methyl-4-(3-nitrophenoxy)pyrimidine
CID 79076239
N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane
CID 161140380
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride (CID 160521557) is 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.COc1cnc(Cl)nc1Oc1cccc(N)c1.COc1cnc(Cl)nc1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is QUINJOCABAWRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3.C11H8ClN3O4.C11H10ClN3O2.C3H3ClO/c1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-18-9-6-13-11(12)14-10(9)19-8-4-2-3-7(5-8)15(16)17;1-16-9-6-14-11(12)15-10(9)17-8-4-2-3-7(13)5-8;1-2-3(4)5/h3-8H,1H2,2H3,(H,17,19);2-6H,1H3;2-6H,13H2,1H3;2H,1H2.
What are the key properties of 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 929.56 g/mol, XLogP of 9.35, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-(3-nitrophenoxy)pyrimidine;3-(2-chloro-5-methoxypyrimidin-4-yl)oxyaniline;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 160521557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).