N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine

C20H23Cl2N5 — CID 70682871

IUPACN'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine
SMILESCc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(Cl)n1
InChIInChI=1S/C20H23Cl2N5/c1-14-12-19(27-20(22)26-14)25-10-5-3-2-4-9-23-17-8-11-24-18-13-15(21)6-7-16(17)18/h6-8,11-13H,2-5,9-10H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyPKMRIYMQIKMQQX-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.72
Rot. Bonds9

About N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine

N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine (PubChem CID 70682871) has the molecular formula C20H23Cl2N5 and a molecular weight of 404.35 g/mol. Its IUPAC name is N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine
PubChem CID70682871
Molecular FormulaC20H23Cl2N5
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC NameN'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine
SMILESCc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(Cl)n1
InChIInChI=1S/C20H23Cl2N5/c1-14-12-19(27-20(22)26-14)25-10-5-3-2-4-9-23-17-8-11-24-18-13-15(21)6-7-16(17)18/h6-8,11-13H,2-5,9-10H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyPKMRIYMQIKMQQX-UHFFFAOYSA-N
XLogP5.72
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine?
The IUPAC name of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine (CID 70682871) is N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine.
What is the SMILES notation for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine?
The canonical SMILES for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine is Cc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(Cl)n1.
What is the InChIKey of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine?
The InChIKey is PKMRIYMQIKMQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5/c1-14-12-19(27-20(22)26-14)25-10-5-3-2-4-9-23-17-8-11-24-18-13-15(21)6-7-16(17)18/h6-8,11-13H,2-5,9-10H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine?
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine has a molecular weight of 404.35 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)hexane-1,6-diamine is sourced from PubChem (CID 70682871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).