2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide

C25H28ClN3O — CID 90338489

IUPAC2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)Cc1ccc(Cc2cc(CC)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C25H28ClN3O/c1-4-13-29(3)24(30)15-19-11-9-18(10-12-19)14-23-17-22(5-2)27-25(28-23)20-7-6-8-21(26)16-20/h6-12,16-17H,4-5,13-15H2,1-3H3
InChIKeyDLIRUEBXLBYRDC-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.36
Rot. Bonds8

About 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide

2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide (PubChem CID 90338489) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide
PubChem CID90338489
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)Cc1ccc(Cc2cc(CC)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C25H28ClN3O/c1-4-13-29(3)24(30)15-19-11-9-18(10-12-19)14-23-17-22(5-2)27-25(28-23)20-7-6-8-21(26)16-20/h6-12,16-17H,4-5,13-15H2,1-3H3
InChIKeyDLIRUEBXLBYRDC-UHFFFAOYSA-N
XLogP5.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

YM-976
CID 6604918
N-(4,6-diphenylpyrimidin-2-yl)-3-chlorobenzamide
CID 11234532
2-(4-{[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
CID 74221360
2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
CID 74221424
2-(4-((2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)-N-(2-hydroxyethyl)acetamide
CID 90112663
4-chloro-N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027245
3-chloro-N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027402
3,5-dichloro-N-(((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)methyl)benzamide
CID 45485038
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)acetic acid
CID 74221425
Benzeneacetamide, 4-((2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyrimidinyl)amino)-
CID 77461017
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)amino)phenyl)acetamide
CID 90111742
4-[4-(4-Chlorophenyl)pyrimidin-2-yl]benzamide
CID 27126517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide (CID 90338489) is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide is CCCN(C)C(=O)Cc1ccc(Cc2cc(CC)nc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide?
The InChIKey is DLIRUEBXLBYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O/c1-4-13-29(3)24(30)15-19-11-9-18(10-12-19)14-23-17-22(5-2)27-25(28-23)20-7-6-8-21(26)16-20/h6-12,16-17H,4-5,13-15H2,1-3H3.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide?
2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide has a molecular weight of 421.97 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-N-methyl-N-propylacetamide is sourced from PubChem (CID 90338489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).