2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride

C22H25Cl2N5O2 — CID 137086212

IUPAC2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride
SMILESCc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCC1NCCc2ccccc21.Cl.Cl
InChIInChI=1S/C22H23N5O2.2ClH/c1-14-18(22(29)27-21(26-14)16-6-4-9-23-12-16)11-20(28)25-13-19-17-7-3-2-5-15(17)8-10-24-19;;/h2-7,9,12,19,24H,8,10-11,13H2,1H3,(H,25,28)(H,26,27,29);2*1H
InChIKeyJMVJLPVGJIQFNL-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.53
Rot. Bonds5

About 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride

2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride (PubChem CID 137086212) has the molecular formula C22H25Cl2N5O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride
PubChem CID137086212
Molecular FormulaC22H25Cl2N5O2
Molecular Weight462.38 g/mol
Exact Mass461.14
IUPAC Name2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride
SMILESCc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCC1NCCc2ccccc21.Cl.Cl
InChIInChI=1S/C22H23N5O2.2ClH/c1-14-18(22(29)27-21(26-14)16-6-4-9-23-12-16)11-20(28)25-13-19-17-7-3-2-5-15(17)8-10-24-19;;/h2-7,9,12,19,24H,8,10-11,13H2,1H3,(H,25,28)(H,26,27,29);2*1H
InChIKeyJMVJLPVGJIQFNL-UHFFFAOYSA-N
XLogP2.53
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-[[(3R)-oxan-3-yl]methyl]acetamide
CID 136793208
2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-[2-(propylamino)ethyl]acetamide
CID 137127027
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetamide;dihydrochloride
CID 137081429
2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(4-pyridin-3-yloxyphenyl)acetamide
CID 154806851
N-[2-(aminomethyl)cyclohexyl]-2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetamide
CID 137030010
N-(cyclopropylmethyl)-2-(4-methyl-6-oxo-2-pyridin-4-yl-1H-pyrimidin-5-yl)acetamide
CID 135983224
N-[1-(aminomethyl)cyclopentyl]-2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetamide
CID 137095588
4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid
CID 137059031
5-[2-(2,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-methyl-2-pyridin-3-yl-1H-pyrimidin-6-one;dihydrochloride
CID 137091921
N-(pyridin-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509693
N-(2-amino-2-ethylbutyl)-3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanamide;dihydrochloride
CID 137078584
N-(2-amino-2-ethylbutyl)-3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanamide
CID 137078585

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride?
The IUPAC name of 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride (CID 137086212) is 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride?
The canonical SMILES for 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride is Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCC1NCCc2ccccc21.Cl.Cl.
What is the InChIKey of 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride?
The InChIKey is JMVJLPVGJIQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2.2ClH/c1-14-18(22(29)27-21(26-14)16-6-4-9-23-12-16)11-20(28)25-13-19-17-7-3-2-5-15(17)8-10-24-19;;/h2-7,9,12,19,24H,8,10-11,13H2,1H3,(H,25,28)(H,26,27,29);2*1H.
What are the key properties of 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride?
2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride has a molecular weight of 462.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)acetamide;dihydrochloride is sourced from PubChem (CID 137086212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).