1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione

C14H16N4OS — CID 91564138

IUPAC1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione
SMILESCCOc1cccc(CN2C(=S)NCC3=NCC=C32)n1
InChIInChI=1S/C14H16N4OS/c1-2-19-13-5-3-4-10(17-13)9-18-12-6-7-15-11(12)8-16-14(18)20/h3-6H,2,7-9H2,1H3,(H,16,20)
InChIKeyMVFLEXQDLVOSEM-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.51
Rot. Bonds4

About 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione

1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione (PubChem CID 91564138) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione.

Molecular Properties

Compound Name1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione
PubChem CID91564138
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione
SMILESCCOc1cccc(CN2C(=S)NCC3=NCC=C32)n1
InChIInChI=1S/C14H16N4OS/c1-2-19-13-5-3-4-10(17-13)9-18-12-6-7-15-11(12)8-16-14(18)20/h3-6H,2,7-9H2,1H3,(H,16,20)
InChIKeyMVFLEXQDLVOSEM-UHFFFAOYSA-N
XLogP1.51
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione?
The IUPAC name of 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione (CID 91564138) is 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione.
What is the SMILES notation for 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione?
The canonical SMILES for 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione is CCOc1cccc(CN2C(=S)NCC3=NCC=C32)n1.
What is the InChIKey of 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione?
The InChIKey is MVFLEXQDLVOSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-19-13-5-3-4-10(17-13)9-18-12-6-7-15-11(12)8-16-14(18)20/h3-6H,2,7-9H2,1H3,(H,16,20).
What are the key properties of 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione?
1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione has a molecular weight of 288.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-pyridinyl)methyl]-4,6-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2-thione is sourced from PubChem (CID 91564138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).