N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide

C17H17N5O — CID 122354329

IUPACN-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
SMILESCN(C)c1nccc(CNC(=O)c2nccc3ccccc23)n1
InChIInChI=1S/C17H17N5O/c1-22(2)17-19-10-8-13(21-17)11-20-16(23)15-14-6-4-3-5-12(14)7-9-18-15/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyFZMJYYLKKKLHCQ-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.02
Rot. Bonds4

About N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide

N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide (PubChem CID 122354329) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
PubChem CID122354329
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC NameN-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
SMILESCN(C)c1nccc(CNC(=O)c2nccc3ccccc23)n1
InChIInChI=1S/C17H17N5O/c1-22(2)17-19-10-8-13(21-17)11-20-16(23)15-14-6-4-3-5-12(14)7-9-18-15/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyFZMJYYLKKKLHCQ-UHFFFAOYSA-N
XLogP2.02
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]benzamide
CID 122354483
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 75400804
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]acetamide
CID 122354210
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 73168053
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3-iodobenzamide
CID 122354488
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 122354245
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)acetamide
CID 122354279
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide
CID 52822157
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,5-dinitrobenzamide
CID 122354492

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide (CID 122354329) is N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide is CN(C)c1nccc(CNC(=O)c2nccc3ccccc23)n1.
What is the InChIKey of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide?
The InChIKey is FZMJYYLKKKLHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-22(2)17-19-10-8-13(21-17)11-20-16(23)15-14-6-4-3-5-12(14)7-9-18-15/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide?
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide has a molecular weight of 307.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 122354329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).