N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine

C18H21N3OS2 — CID 2571790

IUPACN-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
InChIInChI=1S/C18H21N3OS2/c1-12-13(2)24-18-16(12)17(19-9-10-22-3)20-15(21-18)11-23-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,19,20,21)
InChIKeyCFLWLEVJPYRFSC-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.66
Rot. Bonds7

About N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2571790) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2571790
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC NameN-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
InChIInChI=1S/C18H21N3OS2/c1-12-13(2)24-18-16(12)17(19-9-10-22-3)20-15(21-18)11-23-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,19,20,21)
InChIKeyCFLWLEVJPYRFSC-UHFFFAOYSA-N
XLogP4.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 2571790) is N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine is COCCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12.
What is the InChIKey of N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CFLWLEVJPYRFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-12-13(2)24-18-16(12)17(19-9-10-22-3)20-15(21-18)11-23-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,19,20,21).
What are the key properties of N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 359.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2571790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).