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

C20H24F3N5O3 — CID 155842460

IUPACN-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCOC3C(CNc4cccnc4)CCC32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O.C2HF3O2/c1-13-9-21-18(22-10-13)23-7-8-24-17-14(4-5-16(17)23)11-20-15-3-2-6-19-12-15;3-2(4,5)1(6)7/h2-3,6,9-10,12,14,16-17,20H,4-5,7-8,11H2,1H3;(H,6,7)
InChIKeyVQBAXTKBJJSLAB-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.91
Rot. Bonds4

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

N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155842460) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155842460
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC NameN-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCOC3C(CNc4cccnc4)CCC32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O.C2HF3O2/c1-13-9-21-18(22-10-13)23-7-8-24-17-14(4-5-16(17)23)11-20-15-3-2-6-19-12-15;3-2(4,5)1(6)7/h2-3,6,9-10,12,14,16-17,20H,4-5,7-8,11H2,1H3;(H,6,7)
InChIKeyVQBAXTKBJJSLAB-UHFFFAOYSA-N
XLogP2.91
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155862021
N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155862783
[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844290
[(4aS,7S,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124520938
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131659280
(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021841
N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine
CID 134074402
N-[[(4aS,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 133144979
N-[(4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyrazine-2-carboxamide
CID 134071566
N-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 124792814
[(4aR,7R,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403612
[(4aS,7R,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403613

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 155842460) is N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCOC3C(CNc4cccnc4)CCC32)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VQBAXTKBJJSLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.C2HF3O2/c1-13-9-21-18(22-10-13)23-7-8-24-17-14(4-5-16(17)23)11-20-15-3-2-6-19-12-15;3-2(4,5)1(6)7/h2-3,6,9-10,12,14,16-17,20H,4-5,7-8,11H2,1H3;(H,6,7).
What are the key properties of N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 439.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).