N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide

C24H27N5O — CID 46980658

IUPACN-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
SMILESCc1cc(C)nc(NCCC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C24H27N5O/c1-17-12-18(2)27-24(26-17)25-11-10-23(30)28-22-9-8-20-15-29(16-21(20)13-22)14-19-6-4-3-5-7-19/h3-9,12-13H,10-11,14-16H2,1-2H3,(H,28,30)(H,25,26,27)
InChIKeyUDFAJMGQXWMMGY-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.05
Rot. Bonds7

About N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide

N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide (PubChem CID 46980658) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide.

Molecular Properties

Compound NameN-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
PubChem CID46980658
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
SMILESCc1cc(C)nc(NCCC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C24H27N5O/c1-17-12-18(2)27-24(26-17)25-11-10-23(30)28-22-9-8-20-15-29(16-21(20)13-22)14-19-6-4-3-5-7-19/h3-9,12-13H,10-11,14-16H2,1-2H3,(H,28,30)(H,25,26,27)
InChIKeyUDFAJMGQXWMMGY-UHFFFAOYSA-N
XLogP4.05
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide?
The IUPAC name of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide (CID 46980658) is N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide.
What is the SMILES notation for N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide?
The canonical SMILES for N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide is Cc1cc(C)nc(NCCC(=O)Nc2ccc3c(c2)CN(Cc2ccccc2)C3)n1.
What is the InChIKey of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide?
The InChIKey is UDFAJMGQXWMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-17-12-18(2)27-24(26-17)25-11-10-23(30)28-22-9-8-20-15-29(16-21(20)13-22)14-19-6-4-3-5-7-19/h3-9,12-13H,10-11,14-16H2,1-2H3,(H,28,30)(H,25,26,27).
What are the key properties of N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide?
N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide has a molecular weight of 401.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide is sourced from PubChem (CID 46980658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).