N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide

C21H21N5O — CID 53362921

IUPACN-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C21H21N5O/c1-15(27)23-18-7-4-8-19(13-18)24-20-9-11-22-21(25-20)26-12-10-16-5-2-3-6-17(16)14-26/h2-9,11,13H,10,12,14H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyWFKVZTFEMMHUQI-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.74
Rot. Bonds4

About N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 53362921) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID53362921
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C21H21N5O/c1-15(27)23-18-7-4-8-19(13-18)24-20-9-11-22-21(25-20)26-12-10-16-5-2-3-6-17(16)14-26/h2-9,11,13H,10,12,14H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyWFKVZTFEMMHUQI-UHFFFAOYSA-N
XLogP3.74
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate
CID 112894402
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308059
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093
N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68566944
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethoxyphenyl)pyrimidin-4-amine
CID 112894394
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
CID 112894395
methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 45138834
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 112883178

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide (CID 53362921) is N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ccnc(N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is WFKVZTFEMMHUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15(27)23-18-7-4-8-19(13-18)24-20-9-11-22-21(25-20)26-12-10-16-5-2-3-6-17(16)14-26/h2-9,11,13H,10,12,14H2,1H3,(H,23,27)(H,22,24,25).
What are the key properties of N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 53362921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).