N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide

C22H22ClN3O3 — CID 158170574

IUPACN-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide
SMILESCOc1cc(CC(=O)N(C)c2cc(Cc3ccccc3)ncn2)c(Cl)c(OC)c1
InChIInChI=1S/C22H22ClN3O3/c1-26(20-12-17(24-14-25-20)9-15-7-5-4-6-8-15)21(27)11-16-10-18(28-2)13-19(29-3)22(16)23/h4-8,10,12-14H,9,11H2,1-3H3
InChIKeyFXJYQJQFCGBJMT-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.94
Rot. Bonds7

About N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide

N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide (PubChem CID 158170574) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide
PubChem CID158170574
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide
SMILESCOc1cc(CC(=O)N(C)c2cc(Cc3ccccc3)ncn2)c(Cl)c(OC)c1
InChIInChI=1S/C22H22ClN3O3/c1-26(20-12-17(24-14-25-20)9-15-7-5-4-6-8-15)21(27)11-16-10-18(28-2)13-19(29-3)22(16)23/h4-8,10,12-14H,9,11H2,1-3H3
InChIKeyFXJYQJQFCGBJMT-UHFFFAOYSA-N
XLogP3.94
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide
CID 159890054
N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide
CID 160578879
(E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
CID 147139373
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-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
1-[6-[[2-amino-4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-(2-trimethylsilylethoxymethyl)urea
CID 157099163
4,6-dibenzylpyrimidine
CID 59375742
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
(2S)-2-(3-benzyl-4-methoxy-N-methylanilino)propanoic acid
CID 91212076
2-benzyl-4,6-dimethoxybenzonitrile
CID 101073971
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203

Frequently Asked Questions

What is the IUPAC name of N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide?
The IUPAC name of N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide (CID 158170574) is N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide.
What is the SMILES notation for N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide?
The canonical SMILES for N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide is COc1cc(CC(=O)N(C)c2cc(Cc3ccccc3)ncn2)c(Cl)c(OC)c1.
What is the InChIKey of N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide?
The InChIKey is FXJYQJQFCGBJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-26(20-12-17(24-14-25-20)9-15-7-5-4-6-8-15)21(27)11-16-10-18(28-2)13-19(29-3)22(16)23/h4-8,10,12-14H,9,11H2,1-3H3.
What are the key properties of N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide?
N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide has a molecular weight of 411.89 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 158170574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).