(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C19H17F2N5OS — CID 86343525

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn4cccnc4n3)C[C@H]2CS1
InChIInChI=1S/C19H17F2N5OS/c20-12-2-3-13(14(21)7-12)19-10-27-16(6-11(19)9-28-17(22)25-19)15-8-26-5-1-4-23-18(26)24-15/h1-5,7-8,11,16H,6,9-10H2,(H2,22,25)/t11-,16+,19-/m0/s1
InChIKeyJCIKHUXHSBSJFB-MAAWUACBSA-N
MW401.44 g/mol
LogP3.04
Rot. Bonds2

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343525) has the molecular formula C19H17F2N5OS and a molecular weight of 401.44 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343525
Molecular FormulaC19H17F2N5OS
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn4cccnc4n3)C[C@H]2CS1
InChIInChI=1S/C19H17F2N5OS/c20-12-2-3-13(14(21)7-12)19-10-27-16(6-11(19)9-28-17(22)25-19)15-8-26-5-1-4-23-18(26)24-15/h1-5,7-8,11,16H,6,9-10H2,(H2,22,25)/t11-,16+,19-/m0/s1
InChIKeyJCIKHUXHSBSJFB-MAAWUACBSA-N
XLogP3.04
TPSA77.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343525) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn4cccnc4n3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is JCIKHUXHSBSJFB-MAAWUACBSA-N. The full InChI is InChI=1S/C19H17F2N5OS/c20-12-2-3-13(14(21)7-12)19-10-27-16(6-11(19)9-28-17(22)25-19)15-8-26-5-1-4-23-18(26)24-15/h1-5,7-8,11,16H,6,9-10H2,(H2,22,25)/t11-,16+,19-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 401.44 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).