N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide

C28H27ClN4O3 — CID 160578879

IUPACN-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide
SMILESCOc1cc(CC(=O)N(CCc2ccccn2)c2cc(Cc3ccccc3)ncn2)c(Cl)c(OC)c1
InChIInChI=1S/C28H27ClN4O3/c1-35-24-15-21(28(29)25(18-24)36-2)16-27(34)33(13-11-22-10-6-7-12-30-22)26-17-23(31-19-32-26)14-20-8-4-3-5-9-20/h3-10,12,15,17-19H,11,13-14,16H2,1-2H3
InChIKeyRBMXUKFOKXUALZ-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.95
Rot. Bonds10

About N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide

N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 160578879) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound NameN-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID160578879
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC NameN-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide
SMILESCOc1cc(CC(=O)N(CCc2ccccn2)c2cc(Cc3ccccc3)ncn2)c(Cl)c(OC)c1
InChIInChI=1S/C28H27ClN4O3/c1-35-24-15-21(28(29)25(18-24)36-2)16-27(34)33(13-11-22-10-6-7-12-30-22)26-17-23(31-19-32-26)14-20-8-4-3-5-9-20/h3-10,12,15,17-19H,11,13-14,16H2,1-2H3
InChIKeyRBMXUKFOKXUALZ-UHFFFAOYSA-N
XLogP4.95
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-methylacetamide
CID 158170574
N-(3,4-dimethylphenyl)-2-phenyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143913137
3,4-dichloro-N-[(2-methoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42695992
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097831
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
2-amino-5-methoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 60955120
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42701819
1-(aminomethyl)-6,8-dimethoxy-N-methyl-N-(2-pyridin-2-ylethyl)isoquinoline-4-carboxamide
CID 46846938
2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide
CID 159432526
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 3875007
1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one
CID 105090970
3-(2-chloro-4-methoxyphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 86862798

Frequently Asked Questions

What is the IUPAC name of N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide (CID 160578879) is N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide is COc1cc(CC(=O)N(CCc2ccccn2)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-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is RBMXUKFOKXUALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-35-24-15-21(28(29)25(18-24)36-2)16-27(34)33(13-11-22-10-6-7-12-30-22)26-17-23(31-19-32-26)14-20-8-4-3-5-9-20/h3-10,12,15,17-19H,11,13-14,16H2,1-2H3.
What are the key properties of N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide?
N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 503.00 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzylpyrimidin-4-yl)-2-(2-chloro-3,5-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 160578879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).