N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine

C18H21N3O2S — CID 4963516

IUPACN-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCCOC(CNc1ncnc2sc(-c3ccccc3)cc12)OCC
InChIInChI=1S/C18H21N3O2S/c1-3-22-16(23-4-2)11-19-17-14-10-15(13-8-6-5-7-9-13)24-18(14)21-12-20-17/h5-10,12,16H,3-4,11H2,1-2H3,(H,19,20,21)
InChIKeyGTPSTUXMKBXSPX-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.17
Rot. Bonds8

About N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine

N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 4963516) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID4963516
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCCOC(CNc1ncnc2sc(-c3ccccc3)cc12)OCC
InChIInChI=1S/C18H21N3O2S/c1-3-22-16(23-4-2)11-19-17-14-10-15(13-8-6-5-7-9-13)24-18(14)21-12-20-17/h5-10,12,16H,3-4,11H2,1-2H3,(H,19,20,21)
InChIKeyGTPSTUXMKBXSPX-UHFFFAOYSA-N
XLogP4.17
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine (CID 4963516) is N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine is CCOC(CNc1ncnc2sc(-c3ccccc3)cc12)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is GTPSTUXMKBXSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-22-16(23-4-2)11-19-17-14-10-15(13-8-6-5-7-9-13)24-18(14)21-12-20-17/h5-10,12,16H,3-4,11H2,1-2H3,(H,19,20,21).
What are the key properties of N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 343.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4963516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).