7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione

C15H17N3OS — CID 24930182

IUPAC7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESCOc1cccc(CN2CCc3cnc(=S)[nH]c3C2)c1
InChIInChI=1S/C15H17N3OS/c1-19-13-4-2-3-11(7-13)9-18-6-5-12-8-16-15(20)17-14(12)10-18/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,17,20)
InChIKeyYDPDDFSACRLUPF-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.71
Rot. Bonds3

About 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione

7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (PubChem CID 24930182) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
PubChem CID24930182
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESCOc1cccc(CN2CCc3cnc(=S)[nH]c3C2)c1
InChIInChI=1S/C15H17N3OS/c1-19-13-4-2-3-11(7-13)9-18-6-5-12-8-16-15(20)17-14(12)10-18/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,17,20)
InChIKeyYDPDDFSACRLUPF-UHFFFAOYSA-N
XLogP2.71
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.71
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 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (CID 24930182) is 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is COc1cccc(CN2CCc3cnc(=S)[nH]c3C2)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is YDPDDFSACRLUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-19-13-4-2-3-11(7-13)9-18-6-5-12-8-16-15(20)17-14(12)10-18/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,17,20).
What are the key properties of 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 287.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 24930182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).