[1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol

C19H31N3O2S — CID 175967944

IUPAC[1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
SMILESCCCCCC(C)c1nc2c(c(NC3(CO)CCC3)n1)S(=O)CCC2
InChIInChI=1S/C19H31N3O2S/c1-3-4-5-8-14(2)17-20-15-9-6-12-25(24)16(15)18(21-17)22-19(13-23)10-7-11-19/h14,23H,3-13H2,1-2H3,(H,20,21,22)
InChIKeyUXWXWMIPQIYIKR-UHFFFAOYSA-N
MW365.54 g/mol
LogP3.54
Rot. Bonds8

About [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol

[1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol (PubChem CID 175967944) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
PubChem CID175967944
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name[1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
SMILESCCCCCC(C)c1nc2c(c(NC3(CO)CCC3)n1)S(=O)CCC2
InChIInChI=1S/C19H31N3O2S/c1-3-4-5-8-14(2)17-20-15-9-6-12-25(24)16(15)18(21-17)22-19(13-23)10-7-11-19/h14,23H,3-13H2,1-2H3,(H,20,21,22)
InChIKeyUXWXWMIPQIYIKR-UHFFFAOYSA-N
XLogP3.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The IUPAC name of [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol (CID 175967944) is [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The canonical SMILES for [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol is CCCCCC(C)c1nc2c(c(NC3(CO)CCC3)n1)S(=O)CCC2.
What is the InChIKey of [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The InChIKey is UXWXWMIPQIYIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-3-4-5-8-14(2)17-20-15-9-6-12-25(24)16(15)18(21-17)22-19(13-23)10-7-11-19/h14,23H,3-13H2,1-2H3,(H,20,21,22).
What are the key properties of [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
[1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol has a molecular weight of 365.54 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-heptan-2-yl-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol is sourced from PubChem (CID 175967944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).