2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline

C18H24FN5O3S — CID 123794350

IUPAC2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(C(N)c2cc(N3CCS(=O)(=O)CC3)ncn2)c(N)cc1F
InChIInChI=1S/C18H24FN5O3S/c1-11(2)27-16-7-12(14(20)8-13(16)19)18(21)15-9-17(23-10-22-15)24-3-5-28(25,26)6-4-24/h7-11,18H,3-6,20-21H2,1-2H3
InChIKeyBDHAXHBJYHYLHT-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.27
Rot. Bonds5

About 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline

2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 123794350) has the molecular formula C18H24FN5O3S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline
PubChem CID123794350
Molecular FormulaC18H24FN5O3S
Molecular Weight409.49 g/mol
Exact Mass409.16
IUPAC Name2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(C(N)c2cc(N3CCS(=O)(=O)CC3)ncn2)c(N)cc1F
InChIInChI=1S/C18H24FN5O3S/c1-11(2)27-16-7-12(14(20)8-13(16)19)18(21)15-9-17(23-10-22-15)24-3-5-28(25,26)6-4-24/h7-11,18H,3-6,20-21H2,1-2H3
InChIKeyBDHAXHBJYHYLHT-UHFFFAOYSA-N
XLogP1.27
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzyloxy)phenyl]-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329483
N-[4-(benzyloxy)phenyl]-6-{3-[(2-methanesulfonylethyl)amino]propoxy}quinazolin-4-amine
CID 5329486
N-[4-(benzyloxy)phenyl]-6-{3-[(2-methanesulfonylethyl)(methyl)amino]propoxy}quinazolin-4-amine
CID 5329487
(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739901
(S)-N-(2,3-difluoro-6-methyl-4-((3-(2-(piperiidn-3-ylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-1-phenylmethanesulfonamide
CID 156701855
N-(2,3-difluoro-4-((3-(2-(((3S,5S)-5-fluoro-5-methylpiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-6-methylphenyl)-1-phenylmethanesulfonamide
CID 146528109
N-(2,3-difluoro-4-((3-(2-(((3S,5S)-5-fluoro-5-methylpiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-6-methylphenyl)-1-(p-tolyl)methanesulfonamide
CID 146528159
N-(4-((3-(2-((2-(dimethylamino)ethyl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-2,3-difluorophenyl)-1-phenylmethanesulfonamide
CID 146528558
2,2-difluoro-N-(2,3,6-trifluoro-4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)-6-methylpyridin-2-yl)oxy)phenyl)butane-1-sulfonamide
CID 167358723
N-(2,3-difluoro-4-((3-(2-(((3S,5S)-5-fluoropiperidn-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-6-methylphenyl)-1-phenylmethanesulfonamide
CID 167358784
2-methoxy-N-(2,3,6-trifluoro-4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)ethane-1-sulfonamide
CID 167358859
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 11704623

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline (CID 123794350) is 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline is CC(C)Oc1cc(C(N)c2cc(N3CCS(=O)(=O)CC3)ncn2)c(N)cc1F.
What is the InChIKey of 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is BDHAXHBJYHYLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3S/c1-11(2)27-16-7-12(14(20)8-13(16)19)18(21)15-9-17(23-10-22-15)24-3-5-28(25,26)6-4-24/h7-11,18H,3-6,20-21H2,1-2H3.
What are the key properties of 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline?
2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 409.49 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 123794350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).