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

C13H21N3OS — CID 106482676

IUPAC2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C13H21N3OS/c1-4-13(3,17-5-2)12-15-10-6-7-14-8-9(10)11(18)16-12/h14H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyKCSHYKKEFTVNOD-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.45
Rot. Bonds4

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

2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482676) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482676
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C13H21N3OS/c1-4-13(3,17-5-2)12-15-10-6-7-14-8-9(10)11(18)16-12/h14H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyKCSHYKKEFTVNOD-UHFFFAOYSA-N
XLogP2.45
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482676) is 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CCOC(C)(CC)c1nc(=S)c2c([nH]1)CCNC2.
What is the InChIKey of 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is KCSHYKKEFTVNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-4-13(3,17-5-2)12-15-10-6-7-14-8-9(10)11(18)16-12/h14H,4-8H2,1-3H3,(H,15,16,18).
What are the key properties of 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 267.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).