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

C21H25F2N5O3 — CID 58293574

IUPACpropan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4c(F)cccc4F)ncnc32)CC1
InChIInChI=1S/C21H25F2N5O3/c1-13(2)31-21(29)27-8-6-14(7-9-27)28-10-11-30-18-19(24-12-25-20(18)28)26-17-15(22)4-3-5-16(17)23/h3-5,12-14H,6-11H2,1-2H3,(H,24,25,26)
InChIKeyRHHHVFKGUMERHZ-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.71
Rot. Bonds4

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

propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 58293574) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID58293574
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Namepropan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4c(F)cccc4F)ncnc32)CC1
InChIInChI=1S/C21H25F2N5O3/c1-13(2)31-21(29)27-8-6-14(7-9-27)28-10-11-30-18-19(24-12-25-20(18)28)26-17-15(22)4-3-5-16(17)23/h3-5,12-14H,6-11H2,1-2H3,(H,24,25,26)
InChIKeyRHHHVFKGUMERHZ-UHFFFAOYSA-N
XLogP3.71
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 58293574) is propan-2-yl 4-[4-(2,6-difluoroanilino)-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-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N2CCOc3c(Nc4c(F)cccc4F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is RHHHVFKGUMERHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-13(2)31-21(29)27-8-6-14(7-9-27)28-10-11-30-18-19(24-12-25-20(18)28)26-17-15(22)4-3-5-16(17)23/h3-5,12-14H,6-11H2,1-2H3,(H,24,25,26).
What are the key properties of propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2,6-difluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).