N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C18H26N4OS3 — CID 133348870

IUPACN-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCC3CSCCS3)c2c1C
InChIInChI=1S/C18H26N4OS3/c1-12-13(2)26-18-16(12)17(19-9-14-11-24-7-8-25-14)20-15(21-18)10-22-3-5-23-6-4-22/h14H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyXDUCNKLUMHOHLQ-UHFFFAOYSA-N
MW410.63 g/mol
LogP3.40
Rot. Bonds5

About N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133348870) has the molecular formula C18H26N4OS3 and a molecular weight of 410.63 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID133348870
Molecular FormulaC18H26N4OS3
Molecular Weight410.63 g/mol
Exact Mass410.13
IUPAC NameN-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCC3CSCCS3)c2c1C
InChIInChI=1S/C18H26N4OS3/c1-12-13(2)26-18-16(12)17(19-9-14-11-24-7-8-25-14)20-15(21-18)10-22-3-5-23-6-4-22/h14H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyXDUCNKLUMHOHLQ-UHFFFAOYSA-N
XLogP3.40
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 133348870) is N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCOCC3)nc(NCC3CSCCS3)c2c1C.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XDUCNKLUMHOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS3/c1-12-13(2)26-18-16(12)17(19-9-14-11-24-7-8-25-14)20-15(21-18)10-22-3-5-23-6-4-22/h14H,3-11H2,1-2H3,(H,19,20,21).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 410.63 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133348870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).