[1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol

C21H25ClN6O2S — CID 176867803

IUPAC[1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol
SMILESO=S1CCN(C2(CO)CCC2)c2nc(N3CC4CC3CC4c3ncc(Cl)cn3)ncc21
InChIInChI=1S/C21H25ClN6O2S/c22-14-8-23-18(24-9-14)16-7-15-6-13(16)11-27(15)20-25-10-17-19(26-20)28(4-5-31(17)30)21(12-29)2-1-3-21/h8-10,13,15-16,29H,1-7,11-12H2
InChIKeyDSSQEGBZERAYTM-UHFFFAOYSA-N
MW460.99 g/mol
LogP2.14
Rot. Bonds4

About [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol

[1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol (PubChem CID 176867803) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol
PubChem CID176867803
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name[1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol
SMILESO=S1CCN(C2(CO)CCC2)c2nc(N3CC4CC3CC4c3ncc(Cl)cn3)ncc21
InChIInChI=1S/C21H25ClN6O2S/c22-14-8-23-18(24-9-14)16-7-15-6-13(16)11-27(15)20-25-10-17-19(26-20)28(4-5-31(17)30)21(12-29)2-1-3-21/h8-10,13,15-16,29H,1-7,11-12H2
InChIKeyDSSQEGBZERAYTM-UHFFFAOYSA-N
XLogP2.14
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol?
The IUPAC name of [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol (CID 176867803) is [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol.
What is the SMILES notation for [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol?
The canonical SMILES for [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol is O=S1CCN(C2(CO)CCC2)c2nc(N3CC4CC3CC4c3ncc(Cl)cn3)ncc21.
What is the InChIKey of [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol?
The InChIKey is DSSQEGBZERAYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c22-14-8-23-18(24-9-14)16-7-15-6-13(16)11-27(15)20-25-10-17-19(26-20)28(4-5-31(17)30)21(12-29)2-1-3-21/h8-10,13,15-16,29H,1-7,11-12H2.
What are the key properties of [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol?
[1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol has a molecular weight of 460.99 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-8-yl]cyclobutyl]methanol is sourced from PubChem (CID 176867803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).