1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C19H20N4OS — CID 176545741

IUPAC1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccccc2C2CCNCC2)c2cc[nH]c21
InChIInChI=1S/C19H20N4OS/c24-19-18-16(7-10-21-18)23(17(12-25)22-19)11-14-3-1-2-4-15(14)13-5-8-20-9-6-13/h1-4,7,10,13,20-21H,5-6,8-9,11H2,(H,22,24)
InChIKeyXFKLXEQMQAKEFD-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.67
Rot. Bonds3

About 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 176545741) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID176545741
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccccc2C2CCNCC2)c2cc[nH]c21
InChIInChI=1S/C19H20N4OS/c24-19-18-16(7-10-21-18)23(17(12-25)22-19)11-14-3-1-2-4-15(14)13-5-8-20-9-6-13/h1-4,7,10,13,20-21H,5-6,8-9,11H2,(H,22,24)
InChIKeyXFKLXEQMQAKEFD-UHFFFAOYSA-N
XLogP2.67
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
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-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 176545741) is 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=C1NC(=C=S)N(Cc2ccccc2C2CCNCC2)c2cc[nH]c21.
What is the InChIKey of 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is XFKLXEQMQAKEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c24-19-18-16(7-10-21-18)23(17(12-25)22-19)11-14-3-1-2-4-15(14)13-5-8-20-9-6-13/h1-4,7,10,13,20-21H,5-6,8-9,11H2,(H,22,24).
What are the key properties of 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 352.46 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 176545741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).