(4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine

C17H16F2N4OS — CID 71079691

IUPAC(4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)OCCC[C@H]2CS1
InChIInChI=1S/C17H16F2N4OS/c18-14-5-15(19)13(4-12(14)10-6-21-9-22-7-10)17-11(2-1-3-24-17)8-25-16(20)23-17/h4-7,9,11H,1-3,8H2,(H2,20,23)/t11-,17+/m0/s1
InChIKeyZICYDELIGUAVQM-APPDUMDISA-N
MW362.41 g/mol
LogP3.06
Rot. Bonds2

About (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine

(4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine (PubChem CID 71079691) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine
PubChem CID71079691
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)OCCC[C@H]2CS1
InChIInChI=1S/C17H16F2N4OS/c18-14-5-15(19)13(4-12(14)10-6-21-9-22-7-10)17-11(2-1-3-24-17)8-25-16(20)23-17/h4-7,9,11H,1-3,8H2,(H2,20,23)/t11-,17+/m0/s1
InChIKeyZICYDELIGUAVQM-APPDUMDISA-N
XLogP3.06
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine (CID 71079691) is (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)OCCC[C@H]2CS1.
What is the InChIKey of (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine?
The InChIKey is ZICYDELIGUAVQM-APPDUMDISA-N. The full InChI is InChI=1S/C17H16F2N4OS/c18-14-5-15(19)13(4-12(14)10-6-21-9-22-7-10)17-11(2-1-3-24-17)8-25-16(20)23-17/h4-7,9,11H,1-3,8H2,(H2,20,23)/t11-,17+/m0/s1.
What are the key properties of (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine?
(4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine has a molecular weight of 362.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71079691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).