4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione

C15H16N4S — CID 117101941

IUPAC4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(N2Cc3ccccc3C2)c2c([nH]1)CNCC2
InChIInChI=1S/C15H16N4S/c20-15-17-13-7-16-6-5-12(13)14(18-15)19-8-10-3-1-2-4-11(10)9-19/h1-4,16H,5-9H2,(H,17,18,20)
InChIKeyYIJRYRJYOVTDBE-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.31
Rot. Bonds1

About 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione

4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (PubChem CID 117101941) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
PubChem CID117101941
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(N2Cc3ccccc3C2)c2c([nH]1)CNCC2
InChIInChI=1S/C15H16N4S/c20-15-17-13-7-16-6-5-12(13)14(18-15)19-8-10-3-1-2-4-11(10)9-19/h1-4,16H,5-9H2,(H,17,18,20)
InChIKeyYIJRYRJYOVTDBE-UHFFFAOYSA-N
XLogP2.31
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
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 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (CID 117101941) is 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is S=c1nc(N2Cc3ccccc3C2)c2c([nH]1)CNCC2.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is YIJRYRJYOVTDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c20-15-17-13-7-16-6-5-12(13)14(18-15)19-8-10-3-1-2-4-11(10)9-19/h1-4,16H,5-9H2,(H,17,18,20).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 284.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 117101941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).