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

C16H25N3OS — CID 106482730

IUPAC2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCCC(C)C1
InChIInChI=1S/C16H25N3OS/c1-3-20-16(7-4-5-11(2)9-16)15-18-13-6-8-17-10-12(13)14(21)19-15/h11,17H,3-10H2,1-2H3,(H,18,19,21)
InChIKeyPAOJDYNQUVAEJJ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.23
Rot. Bonds3

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

2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482730) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482730
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCCC(C)C1
InChIInChI=1S/C16H25N3OS/c1-3-20-16(7-4-5-11(2)9-16)15-18-13-6-8-17-10-12(13)14(21)19-15/h11,17H,3-10H2,1-2H3,(H,18,19,21)
InChIKeyPAOJDYNQUVAEJJ-UHFFFAOYSA-N
XLogP3.23
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione with MolForge

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Related Compounds

2-(1-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(1-ethoxy-3-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475402
6-tert-butyl-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475902
2-(1-ethoxy-3-methylcyclohexyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476159
2-(1-ethoxy-3-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476681
2-(1-ethoxy-3-methylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476927
2-(1-ethoxycyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476999
2-(1-ethoxy-4-methylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477000
5-ethyl-2-(1-methoxy-3-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106477038
2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477177
2-(1-ethoxycyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477248
2-(1-ethoxy-4-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477249

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482730) is 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCCC(C)C1.
What is the InChIKey of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is PAOJDYNQUVAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-20-16(7-4-5-11(2)9-16)15-18-13-6-8-17-10-12(13)14(21)19-15/h11,17H,3-10H2,1-2H3,(H,18,19,21).
What are the key properties of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 307.46 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).