2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide

C22H20Cl2N4O5 — CID 159432526

IUPAC2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide
SMILESCOc1cc(OC)c(Cl)c(CC(=O)N(C)c2cc(Cc3ccccc3[N+](=O)[O-])ncn2)c1Cl
InChIInChI=1S/C22H20Cl2N4O5/c1-27(20(29)10-15-21(23)17(32-2)11-18(33-3)22(15)24)19-9-14(25-12-26-19)8-13-6-4-5-7-16(13)28(30)31/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyHGUBIZGCJUIXFH-UHFFFAOYSA-N
MW491.33 g/mol
LogP4.51
Rot. Bonds8

About 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide

2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide (PubChem CID 159432526) has the molecular formula C22H20Cl2N4O5 and a molecular weight of 491.33 g/mol. Its IUPAC name is 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide
PubChem CID159432526
Molecular FormulaC22H20Cl2N4O5
Molecular Weight491.33 g/mol
Exact Mass490.08
IUPAC Name2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide
SMILESCOc1cc(OC)c(Cl)c(CC(=O)N(C)c2cc(Cc3ccccc3[N+](=O)[O-])ncn2)c1Cl
InChIInChI=1S/C22H20Cl2N4O5/c1-27(20(29)10-15-21(23)17(32-2)11-18(33-3)22(15)24)19-9-14(25-12-26-19)8-13-6-4-5-7-16(13)28(30)31/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyHGUBIZGCJUIXFH-UHFFFAOYSA-N
XLogP4.51
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
CID 147139373
N-[6-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methylacetamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;prop-2-enoyl chloride
CID 161368664
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide
CID 149375146
N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide
CID 158170574
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 158445055
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(3-hydroxypropyl)phenyl]prop-2-enamide
CID 161035021
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(1-methylpiperidin-4-yl)phenyl]prop-2-enamide
CID 149090349
N-[6-[(3-chlorophenyl)methyl]pyrimidin-4-yl]-2-(2,6-dimethylphenyl)-N-methylacetamide
CID 161431570
N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine
CID 158474025
N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide
CID 157148212
(E)-3-chloro-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-chloro-2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methoxyphenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 159155620
tert-butyl N-(2-amino-4-morpholin-4-ylphenyl)-N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]carbamate;tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-morpholin-4-yl-2-(prop-2-enoylamino)phenyl]carbamate;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-morpholin-4-ylphenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159604898

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide (CID 159432526) is 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide is COc1cc(OC)c(Cl)c(CC(=O)N(C)c2cc(Cc3ccccc3[N+](=O)[O-])ncn2)c1Cl.
What is the InChIKey of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide?
The InChIKey is HGUBIZGCJUIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O5/c1-27(20(29)10-15-21(23)17(32-2)11-18(33-3)22(15)24)19-9-14(25-12-26-19)8-13-6-4-5-7-16(13)28(30)31/h4-7,9,11-12H,8,10H2,1-3H3.
What are the key properties of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide?
2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide has a molecular weight of 491.33 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 159432526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).