(4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C21H21F2N5O2S — CID 90253318

IUPAC(4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCOc1ncc(-c2cc([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c(F)cc2F)cn1
InChIInChI=1S/C21H21F2N5O2S/c1-10-18(11(2)30-28-10)17-7-21(3,27-19(24)31-17)14-5-13(15(22)6-16(14)23)12-8-25-20(29-4)26-9-12/h5-6,8-9,17H,7H2,1-4H3,(H2,24,27)/t17-,21-/m0/s1
InChIKeyUHSZBKHKSMUEDP-UWJYYQICSA-N
MW445.50 g/mol
LogP4.44
Rot. Bonds4

About (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

(4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 90253318) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID90253318
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name(4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCOc1ncc(-c2cc([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c(F)cc2F)cn1
InChIInChI=1S/C21H21F2N5O2S/c1-10-18(11(2)30-28-10)17-7-21(3,27-19(24)31-17)14-5-13(15(22)6-16(14)23)12-8-25-20(29-4)26-9-12/h5-6,8-9,17H,7H2,1-4H3,(H2,24,27)/t17-,21-/m0/s1
InChIKeyUHSZBKHKSMUEDP-UWJYYQICSA-N
XLogP4.44
TPSA99.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 90253318) is (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is COc1ncc(-c2cc([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c(F)cc2F)cn1.
What is the InChIKey of (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is UHSZBKHKSMUEDP-UWJYYQICSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-10-18(11(2)30-28-10)17-7-21(3,27-19(24)31-17)14-5-13(15(22)6-16(14)23)12-8-25-20(29-4)26-9-12/h5-6,8-9,17H,7H2,1-4H3,(H2,24,27)/t17-,21-/m0/s1.
What are the key properties of (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 445.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 90253318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).