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

C21H21F2N5OS — CID 90253340

IUPAC(4S,6S)-4-[2,4-difluoro-5-(2-methylpyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCc1ncc(-c2cc([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c(F)cc2F)cn1
InChIInChI=1S/C21H21F2N5OS/c1-10-19(11(2)29-28-10)18-7-21(4,27-20(24)30-18)15-5-14(16(22)6-17(15)23)13-8-25-12(3)26-9-13/h5-6,8-9,18H,7H2,1-4H3,(H2,24,27)/t18-,21-/m0/s1
InChIKeyQWDUAANFECOUPK-RXVVDRJESA-N
MW429.50 g/mol
LogP4.74
Rot. Bonds3

About (4S,6S)-4-[2,4-difluoro-5-(2-methylpyrimidin-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-methylpyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 90253340) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is (4S,6S)-4-[2,4-difluoro-5-(2-methylpyrimidin-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-methylpyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID90253340
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(4S,6S)-4-[2,4-difluoro-5-(2-methylpyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCc1ncc(-c2cc([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c(F)cc2F)cn1
InChIInChI=1S/C21H21F2N5OS/c1-10-19(11(2)29-28-10)18-7-21(4,27-20(24)30-18)15-5-14(16(22)6-17(15)23)13-8-25-12(3)26-9-13/h5-6,8-9,18H,7H2,1-4H3,(H2,24,27)/t18-,21-/m0/s1
InChIKeyQWDUAANFECOUPK-RXVVDRJESA-N
XLogP4.74
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,6S)-4-[2,4-difluoro-5-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 90253340) is (4S,6S)-4-[2,4-difluoro-5-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is Cc1ncc(-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-methylpyrimidin-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 QWDUAANFECOUPK-RXVVDRJESA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-10-19(11(2)29-28-10)18-7-21(4,27-20(24)30-18)15-5-14(16(22)6-17(15)23)13-8-25-12(3)26-9-13/h5-6,8-9,18H,7H2,1-4H3,(H2,24,27)/t18-,21-/m0/s1.
What are the key properties of (4S,6S)-4-[2,4-difluoro-5-(2-methylpyrimidin-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-methylpyrimidin-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 429.50 g/mol, XLogP of 4.74, 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-methylpyrimidin-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 90253340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).