propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C21H26N4O5 — CID 51354342

IUPACpropan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1ncccc1Oc1ncnc(O[C@@H]2[C@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C
InChIInChI=1S/C21H26N4O5/c1-12(2)28-21(26)25-8-15-10-27-17(9-25)18(15)30-20-13(3)19(23-11-24-20)29-16-6-5-7-22-14(16)4/h5-7,11-12,15,17-18H,8-10H2,1-4H3/t15-,17-,18-/m1/s1
InChIKeyCUSGJPDCMHXABC-KBAYOESNSA-N
MW414.46 g/mol
LogP2.90
Rot. Bonds5

About propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 51354342) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID51354342
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namepropan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1ncccc1Oc1ncnc(O[C@@H]2[C@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C
InChIInChI=1S/C21H26N4O5/c1-12(2)28-21(26)25-8-15-10-27-17(9-25)18(15)30-20-13(3)19(23-11-24-20)29-16-6-5-7-22-14(16)4/h5-7,11-12,15,17-18H,8-10H2,1-4H3/t15-,17-,18-/m1/s1
InChIKeyCUSGJPDCMHXABC-KBAYOESNSA-N
XLogP2.90
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 51354342) is propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is Cc1ncccc1Oc1ncnc(O[C@@H]2[C@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C.
What is the InChIKey of propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is CUSGJPDCMHXABC-KBAYOESNSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12(2)28-21(26)25-8-15-10-27-17(9-25)18(15)30-20-13(3)19(23-11-24-20)29-16-6-5-7-22-14(16)4/h5-7,11-12,15,17-18H,8-10H2,1-4H3/t15-,17-,18-/m1/s1.
What are the key properties of propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5R,8R)-8-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 51354342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).