N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine

C23H25N5 — CID 123814541

IUPACN-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine
SMILESCCC1C=Cc2cc(Nc3ccnc(-c4cccc(C(C)N)c4)n3)ccc2N1
InChIInChI=1S/C23H25N5/c1-3-19-8-7-17-14-20(9-10-21(17)26-19)27-22-11-12-25-23(28-22)18-6-4-5-16(13-18)15(2)24/h4-15,19,26H,3,24H2,1-2H3,(H,25,27,28)
InChIKeyJYVMFIAPKJDVGZ-UHFFFAOYSA-N
MW371.49 g/mol
LogP5.12
Rot. Bonds5

About N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine

N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine (PubChem CID 123814541) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine.

Molecular Properties

Compound NameN-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine
PubChem CID123814541
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC NameN-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine
SMILESCCC1C=Cc2cc(Nc3ccnc(-c4cccc(C(C)N)c4)n3)ccc2N1
InChIInChI=1S/C23H25N5/c1-3-19-8-7-17-14-20(9-10-21(17)26-19)27-22-11-12-25-23(28-22)18-6-4-5-16(13-18)15(2)24/h4-15,19,26H,3,24H2,1-2H3,(H,25,27,28)
InChIKeyJYVMFIAPKJDVGZ-UHFFFAOYSA-N
XLogP5.12
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine?
The IUPAC name of N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine (CID 123814541) is N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine.
What is the SMILES notation for N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine?
The canonical SMILES for N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine is CCC1C=Cc2cc(Nc3ccnc(-c4cccc(C(C)N)c4)n3)ccc2N1.
What is the InChIKey of N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine?
The InChIKey is JYVMFIAPKJDVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5/c1-3-19-8-7-17-14-20(9-10-21(17)26-19)27-22-11-12-25-23(28-22)18-6-4-5-16(13-18)15(2)24/h4-15,19,26H,3,24H2,1-2H3,(H,25,27,28).
What are the key properties of N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine?
N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine has a molecular weight of 371.49 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-aminoethyl)phenyl]pyrimidin-4-yl]-2-ethyl-1,2-dihydroquinolin-6-amine is sourced from PubChem (CID 123814541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).