(4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C17H16F2N4OS — CID 57413676

IUPAC(4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cncnc4)c(F)cc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C17H16F2N4OS/c1-9-13-6-25-16(20)23-17(13,7-24-9)12-2-11(14(18)3-15(12)19)10-4-21-8-22-5-10/h2-5,8-9,13H,6-7H2,1H3,(H2,20,23)/t9-,13-,17-/m1/s1
InChIKeyIKDWJUQMRDUPSX-HXEOFFAUSA-N
MW362.41 g/mol
LogP2.71
Rot. Bonds2

About (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57413676) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57413676
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cncnc4)c(F)cc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C17H16F2N4OS/c1-9-13-6-25-16(20)23-17(13,7-24-9)12-2-11(14(18)3-15(12)19)10-4-21-8-22-5-10/h2-5,8-9,13H,6-7H2,1H3,(H2,20,23)/t9-,13-,17-/m1/s1
InChIKeyIKDWJUQMRDUPSX-HXEOFFAUSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57413676) is (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4cncnc4)c(F)cc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is IKDWJUQMRDUPSX-HXEOFFAUSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c1-9-13-6-25-16(20)23-17(13,7-24-9)12-2-11(14(18)3-15(12)19)10-4-21-8-22-5-10/h2-5,8-9,13H,6-7H2,1H3,(H2,20,23)/t9-,13-,17-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 362.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57413676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).