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

C18H16N4O3S — CID 24909841

IUPAC6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCc4[nH]c(=S)ncc4C3)o2)cc1
InChIInChI=1S/C18H16N4O3S/c23-22(24)14-3-1-12(2-4-14)17-6-5-15(25-17)11-21-8-7-16-13(10-21)9-19-18(26)20-16/h1-6,9H,7-8,10-11H2,(H,19,20,26)
InChIKeyQNADNLVPNLDNMO-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.87
Rot. Bonds4

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

6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24909841) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24909841
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCc4[nH]c(=S)ncc4C3)o2)cc1
InChIInChI=1S/C18H16N4O3S/c23-22(24)14-3-1-12(2-4-14)17-6-5-15(25-17)11-21-8-7-16-13(10-21)9-19-18(26)20-16/h1-6,9H,7-8,10-11H2,(H,19,20,26)
InChIKeyQNADNLVPNLDNMO-UHFFFAOYSA-N
XLogP3.87
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929794
6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24915742
6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862138
1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 1375628
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
6-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913621
6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909298
6-[(2-aminopyrimidin-5-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913516
6-[(6-phenyl-3-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912970
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24914860
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24909841) is 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is O=[N+]([O-])c1ccc(-c2ccc(CN3CCc4[nH]c(=S)ncc4C3)o2)cc1.
What is the InChIKey of 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is QNADNLVPNLDNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-22(24)14-3-1-12(2-4-14)17-6-5-15(25-17)11-21-8-7-16-13(10-21)9-19-18(26)20-16/h1-6,9H,7-8,10-11H2,(H,19,20,26).
What are the key properties of 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 368.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24909841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).