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

C18H19FN4OS — CID 71277799

IUPAC(4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1SC(N)=N[C@@]2(c3cc(-c4cncnc4)ccc3F)COCC[C@@H]12
InChIInChI=1S/C18H19FN4OS/c1-11-14-4-5-24-9-18(14,23-17(20)25-11)15-6-12(2-3-16(15)19)13-7-21-10-22-8-13/h2-3,6-8,10-11,14H,4-5,9H2,1H3,(H2,20,23)/t11-,14+,18+/m1/s1
InChIKeyACZODTCKQQJIBF-VZSAFFHGSA-N
MW358.44 g/mol
LogP2.96
Rot. Bonds2

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

(4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71277799) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71277799
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name(4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1SC(N)=N[C@@]2(c3cc(-c4cncnc4)ccc3F)COCC[C@@H]12
InChIInChI=1S/C18H19FN4OS/c1-11-14-4-5-24-9-18(14,23-17(20)25-11)15-6-12(2-3-16(15)19)13-7-21-10-22-8-13/h2-3,6-8,10-11,14H,4-5,9H2,1H3,(H2,20,23)/t11-,14+,18+/m1/s1
InChIKeyACZODTCKQQJIBF-VZSAFFHGSA-N
XLogP2.96
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-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 (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71277799) is (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is C[C@H]1SC(N)=N[C@@]2(c3cc(-c4cncnc4)ccc3F)COCC[C@@H]12.
What is the InChIKey of (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ACZODTCKQQJIBF-VZSAFFHGSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-11-14-4-5-24-9-18(14,23-17(20)25-11)15-6-12(2-3-16(15)19)13-7-21-10-22-8-13/h2-3,6-8,10-11,14H,4-5,9H2,1H3,(H2,20,23)/t11-,14+,18+/m1/s1.
What are the key properties of (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 358.44 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71277799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).