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

C15H16N4O3S — CID 24929794

IUPAC6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H16N4O3S/c1-22-14-3-2-12(19(20)21)6-10(14)8-18-5-4-13-11(9-18)7-16-15(23)17-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17,23)
InChIKeyMOTNINZGXODBRM-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.61
Rot. Bonds4

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

6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929794) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929794
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H16N4O3S/c1-22-14-3-2-12(19(20)21)6-10(14)8-18-5-4-13-11(9-18)7-16-15(23)17-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17,23)
InChIKeyMOTNINZGXODBRM-UHFFFAOYSA-N
XLogP2.61
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.61
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-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909841
2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929801
6-[(2-fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
6-[(2-fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
2-tert-butyl-7-[(2-methoxy-5-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864824
6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24910219
6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929767
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912802
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929794) is 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc([N+](=O)[O-])cc1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is MOTNINZGXODBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-22-14-3-2-12(19(20)21)6-10(14)8-18-5-4-13-11(9-18)7-16-15(23)17-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17,23).
What are the key properties of 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 332.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).