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

C20H18F3N5OS — CID 90242363

IUPAC(4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(-c3cnc(F)nc3)c(F)cc2F)N=C(N)S1
InChIInChI=1S/C20H18F3N5OS/c1-9-17(10(2)29-28-9)16-6-20(3,27-19(24)30-16)13-4-12(14(21)5-15(13)22)11-7-25-18(23)26-8-11/h4-5,7-8,16H,6H2,1-3H3,(H2,24,27)/t16-,20-/m0/s1
InChIKeyPNGVPWBTUACPOZ-JXFKEZNVSA-N
MW433.46 g/mol
LogP4.57
Rot. Bonds3

About (4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-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-fluoropyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 90242363) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is (4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-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-fluoropyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID90242363
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name(4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(-c3cnc(F)nc3)c(F)cc2F)N=C(N)S1
InChIInChI=1S/C20H18F3N5OS/c1-9-17(10(2)29-28-9)16-6-20(3,27-19(24)30-16)13-4-12(14(21)5-15(13)22)11-7-25-18(23)26-8-11/h4-5,7-8,16H,6H2,1-3H3,(H2,24,27)/t16-,20-/m0/s1
InChIKeyPNGVPWBTUACPOZ-JXFKEZNVSA-N
XLogP4.57
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 90242363) is (4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(-c3cnc(F)nc3)c(F)cc2F)N=C(N)S1.
What is the InChIKey of (4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-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 PNGVPWBTUACPOZ-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-9-17(10(2)29-28-9)16-6-20(3,27-19(24)30-16)13-4-12(14(21)5-15(13)22)11-7-25-18(23)26-8-11/h4-5,7-8,16H,6H2,1-3H3,(H2,24,27)/t16-,20-/m0/s1.
What are the key properties of (4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-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-fluoropyrimidin-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 433.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-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 90242363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).