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

C13H12N4O2S — CID 106482856

IUPAC2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESO=[N+]([O-])c1ccccc1-c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C13H12N4O2S/c18-17(19)11-4-2-1-3-8(11)12-15-10-5-6-14-7-9(10)13(20)16-12/h1-4,14H,5-7H2,(H,15,16,20)
InChIKeyGJOQASVFCSHXGV-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.36
Rot. Bonds2

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

2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482856) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482856
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESO=[N+]([O-])c1ccccc1-c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C13H12N4O2S/c18-17(19)11-4-2-1-3-8(11)12-15-10-5-6-14-7-9(10)13(20)16-12/h1-4,14H,5-7H2,(H,15,16,20)
InChIKeyGJOQASVFCSHXGV-UHFFFAOYSA-N
XLogP2.36
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482691
2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 107916177
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466
2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477299
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482859
5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one
CID 66317414
3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
CID 82588209
4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613808
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
2-(2-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 10877953
5-(4-chlorophenyl)-2-(2-nitrophenyl)-4-phenyl-1H-imidazole
CID 1355364
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482856) is 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is O=[N+]([O-])c1ccccc1-c1nc(=S)c2c([nH]1)CCNC2.
What is the InChIKey of 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is GJOQASVFCSHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-17(19)11-4-2-1-3-8(11)12-15-10-5-6-14-7-9(10)13(20)16-12/h1-4,14H,5-7H2,(H,15,16,20).
What are the key properties of 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 288.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).