2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine

C28H38N4S2 — CID 10907166

IUPAC2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1ccc(-c2cc(-c3ccc(SCCN(CC)CC)cc3)ncn2)cc1
InChIInChI=1S/C28H38N4S2/c1-5-31(6-2)17-19-33-25-13-9-23(10-14-25)27-21-28(30-22-29-27)24-11-15-26(16-12-24)34-20-18-32(7-3)8-4/h9-16,21-22H,5-8,17-20H2,1-4H3
InChIKeyWEPFESDTXRGXBM-UHFFFAOYSA-N
MW494.77 g/mol
LogP6.68
Rot. Bonds14

About 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine

2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine (PubChem CID 10907166) has the molecular formula C28H38N4S2 and a molecular weight of 494.77 g/mol. Its IUPAC name is 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine
PubChem CID10907166
Molecular FormulaC28H38N4S2
Molecular Weight494.77 g/mol
Exact Mass494.25
IUPAC Name2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1ccc(-c2cc(-c3ccc(SCCN(CC)CC)cc3)ncn2)cc1
InChIInChI=1S/C28H38N4S2/c1-5-31(6-2)17-19-33-25-13-9-23(10-14-25)27-21-28(30-22-29-27)24-11-15-26(16-12-24)34-20-18-32(7-3)8-4/h9-16,21-22H,5-8,17-20H2,1-4H3
InChIKeyWEPFESDTXRGXBM-UHFFFAOYSA-N
XLogP6.68
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine (CID 10907166) is 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine is CCN(CC)CCSc1ccc(-c2cc(-c3ccc(SCCN(CC)CC)cc3)ncn2)cc1.
What is the InChIKey of 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine?
The InChIKey is WEPFESDTXRGXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4S2/c1-5-31(6-2)17-19-33-25-13-9-23(10-14-25)27-21-28(30-22-29-27)24-11-15-26(16-12-24)34-20-18-32(7-3)8-4/h9-16,21-22H,5-8,17-20H2,1-4H3.
What are the key properties of 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine?
2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine has a molecular weight of 494.77 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 10907166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).