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

C21H19Cl2N5S — CID 155812173

IUPACN'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1cc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(Cl)n1
InChIInChI=1S/C21H19Cl2N5S/c1-14-11-20(27-21(23)26-14)28(13-16-3-2-10-29-16)9-8-25-18-6-7-24-19-12-15(22)4-5-17(18)19/h2-7,10-12H,8-9,13H2,1H3,(H,24,25)
InChIKeyFJZBFNDBAKKTDT-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.82
Rot. Bonds7

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

N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 155812173) has the molecular formula C21H19Cl2N5S and a molecular weight of 444.39 g/mol. Its IUPAC name is N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID155812173
Molecular FormulaC21H19Cl2N5S
Molecular Weight444.39 g/mol
Exact Mass443.07
IUPAC NameN'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1cc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(Cl)n1
InChIInChI=1S/C21H19Cl2N5S/c1-14-11-20(27-21(23)26-14)28(13-16-3-2-10-29-16)9-8-25-18-6-7-24-19-12-15(22)4-5-17(18)19/h2-7,10-12H,8-9,13H2,1H3,(H,24,25)
InChIKeyFJZBFNDBAKKTDT-UHFFFAOYSA-N
XLogP5.82
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 155812173) is N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine is Cc1cc(N(CCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(Cl)n1.
What is the InChIKey of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is FJZBFNDBAKKTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5S/c1-14-11-20(27-21(23)26-14)28(13-16-3-2-10-29-16)9-8-25-18-6-7-24-19-12-15(22)4-5-17(18)19/h2-7,10-12H,8-9,13H2,1H3,(H,24,25).
What are the key properties of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 444.39 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 155812173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).