N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C22H32N4OS — CID 55769274

IUPACN-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCCN(CC)Cc1cccc(CNC(=O)CCc2c(C)nc(SC)nc2C)c1
InChIInChI=1S/C22H32N4OS/c1-6-26(7-2)15-19-10-8-9-18(13-19)14-23-21(27)12-11-20-16(3)24-22(28-5)25-17(20)4/h8-10,13H,6-7,11-12,14-15H2,1-5H3,(H,23,27)
InChIKeyJKCVRANQKCDWFR-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.91
Rot. Bonds10

About N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 55769274) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID55769274
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCCN(CC)Cc1cccc(CNC(=O)CCc2c(C)nc(SC)nc2C)c1
InChIInChI=1S/C22H32N4OS/c1-6-26(7-2)15-19-10-8-9-18(13-19)14-23-21(27)12-11-20-16(3)24-22(28-5)25-17(20)4/h8-10,13H,6-7,11-12,14-15H2,1-5H3,(H,23,27)
InChIKeyJKCVRANQKCDWFR-UHFFFAOYSA-N
XLogP3.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4-ethylphenyl)propanamide
CID 55768894
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55637121
N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 9305602
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]propanamide
CID 47060882
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55820094
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 18281225
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]propanamide
CID 55806270
3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 9402240
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 55694341
N-[[3-(diethylaminomethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56545187
N-[[3-(diethylaminomethyl)phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120703880

Frequently Asked Questions

What is the IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 55769274) is N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CCN(CC)Cc1cccc(CNC(=O)CCc2c(C)nc(SC)nc2C)c1.
What is the InChIKey of N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is JKCVRANQKCDWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-6-26(7-2)15-19-10-8-9-18(13-19)14-23-21(27)12-11-20-16(3)24-22(28-5)25-17(20)4/h8-10,13H,6-7,11-12,14-15H2,1-5H3,(H,23,27).
What are the key properties of N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 400.59 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 55769274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).