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

C20H25FN6O3 — CID 58293646

IUPACpropan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C20H25FN6O3/c1-13(2)30-20(28)26-7-4-14(5-8-26)27-9-10-29-17-18(23-12-24-19(17)27)25-16-3-6-22-11-15(16)21/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,22,23,24,25)
InChIKeyJYJQALOHYPJLGR-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.96
Rot. Bonds4

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

propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 58293646) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(3-fluoro-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-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID58293646
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Namepropan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C20H25FN6O3/c1-13(2)30-20(28)26-7-4-14(5-8-26)27-9-10-29-17-18(23-12-24-19(17)27)25-16-3-6-22-11-15(16)21/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,22,23,24,25)
InChIKeyJYJQALOHYPJLGR-UHFFFAOYSA-N
XLogP2.96
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.96
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-fluoro-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-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 58293646) is propan-2-yl 4-[4-[(3-fluoro-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-fluoro-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-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccncc4F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is JYJQALOHYPJLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-13(2)30-20(28)26-7-4-14(5-8-26)27-9-10-29-17-18(23-12-24-19(17)27)25-16-3-6-22-11-15(16)21/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,22,23,24,25).
What are the key properties of propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.96, 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-fluoro-4-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).