N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine

C17H18N4 — CID 115530931

IUPACN-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESCCNC(c1ccnc(C)n1)c1cncc2ccccc12
InChIInChI=1S/C17H18N4/c1-3-19-17(16-8-9-20-12(2)21-16)15-11-18-10-13-6-4-5-7-14(13)15/h4-11,17,19H,3H2,1-2H3
InChIKeyNXUOLBNKACAXLB-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.03
Rot. Bonds4

About N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine

N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine (PubChem CID 115530931) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine
PubChem CID115530931
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESCCNC(c1ccnc(C)n1)c1cncc2ccccc12
InChIInChI=1S/C17H18N4/c1-3-19-17(16-8-9-20-12(2)21-16)15-11-18-10-13-6-4-5-7-14(13)15/h4-11,17,19H,3H2,1-2H3
InChIKeyNXUOLBNKACAXLB-UHFFFAOYSA-N
XLogP3.03
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
N-[(2-methylpyrimidin-4-yl)-quinolin-3-ylmethyl]ethanamine
CID 115530915
N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine
CID 105147392
1-isoquinolin-5-yl-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
CID 115530639
N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
CID 63941143
N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine
CID 115856168
N-[(2-methylpyrimidin-4-yl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102833612
N-[(4-methyl-3-pyridinyl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 115531140
N-[(2,5-dichlorophenyl)-(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 115530861
N-[(2-chloro-5-fluorophenyl)-(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 105395384
N-ethyl-1-isoquinolin-4-yl-3-methylbutan-1-amine
CID 63939203
N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 115856366

Frequently Asked Questions

What is the IUPAC name of N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine?
The IUPAC name of N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine (CID 115530931) is N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine?
The canonical SMILES for N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine is CCNC(c1ccnc(C)n1)c1cncc2ccccc12.
What is the InChIKey of N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine?
The InChIKey is NXUOLBNKACAXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-3-19-17(16-8-9-20-12(2)21-16)15-11-18-10-13-6-4-5-7-14(13)15/h4-11,17,19H,3H2,1-2H3.
What are the key properties of N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine?
N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine has a molecular weight of 278.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine is sourced from PubChem (CID 115530931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).