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

C16H19N3OS — CID 106482675

IUPAC2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC(c1ccccc1)c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C16H19N3OS/c1-2-20-14(11-6-4-3-5-7-11)15-18-13-8-9-17-10-12(13)16(21)19-15/h3-7,14,17H,2,8-10H2,1H3,(H,18,19,21)
InChIKeyJXZPFZALBPWGAG-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.91
Rot. Bonds4

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

2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482675) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482675
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC(c1ccccc1)c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C16H19N3OS/c1-2-20-14(11-6-4-3-5-7-11)15-18-13-8-9-17-10-12(13)16(21)19-15/h3-7,14,17H,2,8-10H2,1H3,(H,18,19,21)
InChIKeyJXZPFZALBPWGAG-UHFFFAOYSA-N
XLogP2.91
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481314
5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione
CID 106480528
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482817
2-[ethoxy(phenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 116745142
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482859
2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482801
3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one
CID 136964550
2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106850684
2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482667
2-[ethoxy(phenyl)methyl]-4,5-dihydro-1H-imidazole
CID 119089815
2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482825
2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482811

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482675) is 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CCOC(c1ccccc1)c1nc(=S)c2c([nH]1)CCNC2.
What is the InChIKey of 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is JXZPFZALBPWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-20-14(11-6-4-3-5-7-11)15-18-13-8-9-17-10-12(13)16(21)19-15/h3-7,14,17H,2,8-10H2,1H3,(H,18,19,21).
What are the key properties of 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 301.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(phenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).