N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine

C17H18N4 — CID 103137707

IUPACN-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncnc1)c1cccc2ccncc12
InChIInChI=1S/C17H18N4/c1-2-7-21-17(14-9-19-12-20-10-14)15-5-3-4-13-6-8-18-11-16(13)15/h3-6,8-12,17,21H,2,7H2,1H3
InChIKeyMORFWXUTHPFMCL-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.11
Rot. Bonds5

About N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine

N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine (PubChem CID 103137707) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
PubChem CID103137707
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncnc1)c1cccc2ccncc12
InChIInChI=1S/C17H18N4/c1-2-7-21-17(14-9-19-12-20-10-14)15-5-3-4-13-6-8-18-11-16(13)15/h3-6,8-12,17,21H,2,7H2,1H3
InChIKeyMORFWXUTHPFMCL-UHFFFAOYSA-N
XLogP3.11
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[isoquinolin-5-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62814161
1-isoquinolin-8-yl-2-methyl-N-propylpropan-1-amine
CID 103135847
N-[(2,3-dimethoxyphenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 105118919
N-[(2,3-dichlorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 115827211
N-[pyridin-4-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 62491202
N-[isoquinolin-8-yl-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 103137787
N-[(2-bromophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 62491898
N-[(2-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 63085577
N-[naphthalen-1-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62790694
N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine
CID 103136300
N-[isoquinolin-8-yl-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 103137746
4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine
CID 103136036

Frequently Asked Questions

What is the IUPAC name of N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine (CID 103137707) is N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine is CCCNC(c1cncnc1)c1cccc2ccncc12.
What is the InChIKey of N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine?
The InChIKey is MORFWXUTHPFMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-2-7-21-17(14-9-19-12-20-10-14)15-5-3-4-13-6-8-18-11-16(13)15/h3-6,8-12,17,21H,2,7H2,1H3.
What are the key properties of N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine?
N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine has a molecular weight of 278.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 103137707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).