6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

C23H22N4O2 — CID 11668164

IUPAC6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cccc4cnccc34)nc(OC)n2)cc1
InChIInChI=1S/C23H22N4O2/c1-28-18-8-6-16(7-9-18)10-13-25-22-14-21(26-23(27-22)29-2)20-5-3-4-17-15-24-12-11-19(17)20/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,25,26,27)
InChIKeyXPYMCUZYEYRYHF-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.36
Rot. Bonds7

About 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (PubChem CID 11668164) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
PubChem CID11668164
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cccc4cnccc34)nc(OC)n2)cc1
InChIInChI=1S/C23H22N4O2/c1-28-18-8-6-16(7-9-18)10-13-25-22-14-21(26-23(27-22)29-2)20-5-3-4-17-15-24-12-11-19(17)20/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,25,26,27)
InChIKeyXPYMCUZYEYRYHF-UHFFFAOYSA-N
XLogP4.36
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (CID 11668164) is 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is COc1ccc(CCNc2cc(-c3cccc4cnccc34)nc(OC)n2)cc1.
What is the InChIKey of 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is XPYMCUZYEYRYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-28-18-8-6-16(7-9-18)10-13-25-22-14-21(26-23(27-22)29-2)20-5-3-4-17-15-24-12-11-19(17)20/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,25,26,27).
What are the key properties of 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 386.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 11668164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).