propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C21H25F3N6O3 — CID 58293618

IUPACpropan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccncc4C(F)(F)F)ncnc32)CC1
InChIInChI=1S/C21H25F3N6O3/c1-13(2)33-20(31)29-7-4-14(5-8-29)30-9-10-32-17-18(26-12-27-19(17)30)28-16-3-6-25-11-15(16)21(22,23)24/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,25,26,27,28)
InChIKeyZGTRAKKJXWCYGP-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.84
Rot. Bonds4

About propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 58293618) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID58293618
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Namepropan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccncc4C(F)(F)F)ncnc32)CC1
InChIInChI=1S/C21H25F3N6O3/c1-13(2)33-20(31)29-7-4-14(5-8-29)30-9-10-32-17-18(26-12-27-19(17)30)28-16-3-6-25-11-15(16)21(22,23)24/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,25,26,27,28)
InChIKeyZGTRAKKJXWCYGP-UHFFFAOYSA-N
XLogP3.84
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 58293618) is propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccncc4C(F)(F)F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is ZGTRAKKJXWCYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-13(2)33-20(31)29-7-4-14(5-8-29)30-9-10-32-17-18(26-12-27-19(17)30)28-16-3-6-25-11-15(16)21(22,23)24/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,25,26,27,28).
What are the key properties of propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 466.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[[3-(trifluoromethyl)-4-pyridinyl]amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).