N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C19H24F3N5O3S — CID 155841694

IUPACN-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCOC3C(CNc4ncccn4)CCC32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-12-21-14(11-24-12)10-22-7-8-23-16-13(3-4-15(16)22)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h2,5-6,11,13,15-16H,3-4,7-10H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyBDDRVXZFXDMDTL-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.97
Rot. Bonds5

About N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155841694) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155841694
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC NameN-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCOC3C(CNc4ncccn4)CCC32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-12-21-14(11-24-12)10-22-7-8-23-16-13(3-4-15(16)22)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h2,5-6,11,13,15-16H,3-4,7-10H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyBDDRVXZFXDMDTL-UHFFFAOYSA-N
XLogP2.97
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155841694) is N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCOC3C(CNc4ncccn4)CCC32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BDDRVXZFXDMDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-12-21-14(11-24-12)10-22-7-8-23-16-13(3-4-15(16)22)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h2,5-6,11,13,15-16H,3-4,7-10H2,1H3,(H,18,19,20);(H,6,7).
What are the key properties of N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).