propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H28N4O6S — CID 57392379

IUPACpropan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C21H28N4O6S/c1-13(2)29-21(26)25-8-6-16(7-9-25)30-19-15(4)20(24-12-23-19)31-17-11-22-18(10-14(17)3)32(5,27)28/h10-13,16H,6-9H2,1-5H3
InChIKeyOXQHYPOOQFVCIO-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.07
Rot. Bonds6

About propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57392379) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57392379
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Namepropan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C21H28N4O6S/c1-13(2)29-21(26)25-8-6-16(7-9-25)30-19-15(4)20(24-12-23-19)31-17-11-22-18(10-14(17)3)32(5,27)28/h10-13,16H,6-9H2,1-5H3
InChIKeyOXQHYPOOQFVCIO-UHFFFAOYSA-N
XLogP3.07
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57392379) is propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1cc(S(C)(=O)=O)ncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is OXQHYPOOQFVCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-13(2)29-21(26)25-8-6-16(7-9-25)30-19-15(4)20(24-12-23-19)31-17-11-22-18(10-14(17)3)32(5,27)28/h10-13,16H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57392379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).