N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine

C20H23ClN6O — CID 70682873

IUPACN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1
InChIInChI=1S/C20H23ClN6O/c1-14-12-19(26-20(25-14)27-8-10-28-11-9-27)24-7-6-23-17-4-5-22-18-13-15(21)2-3-16(17)18/h2-5,12-13H,6-11H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyMDYIDRPZDMELEQ-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.35
Rot. Bonds6

About N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 70682873) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine
PubChem CID70682873
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1
InChIInChI=1S/C20H23ClN6O/c1-14-12-19(26-20(25-14)27-8-10-28-11-9-27)24-7-6-23-17-4-5-22-18-13-15(21)2-3-16(17)18/h2-5,12-13H,6-11H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyMDYIDRPZDMELEQ-UHFFFAOYSA-N
XLogP3.35
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine (CID 70682873) is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine is Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is MDYIDRPZDMELEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-14-12-19(26-20(25-14)27-8-10-28-11-9-27)24-7-6-23-17-4-5-22-18-13-15(21)2-3-16(17)18/h2-5,12-13H,6-11H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine?
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 398.90 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 70682873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).