propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H23N5O4 — CID 57390603

IUPACpropan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cncc(C#N)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C20H23N5O4/c1-13(2)27-20(26)25-6-4-16(5-7-25)28-18-14(3)19(24-12-23-18)29-17-8-15(9-21)10-22-11-17/h8,10-13,16H,4-7H2,1-3H3
InChIKeyLWVXVGBYQXXVPH-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.23
Rot. Bonds5

About propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57390603) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57390603
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Namepropan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cncc(C#N)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C20H23N5O4/c1-13(2)27-20(26)25-6-4-16(5-7-25)28-18-14(3)19(24-12-23-18)29-17-8-15(9-21)10-22-11-17/h8,10-13,16H,4-7H2,1-3H3
InChIKeyLWVXVGBYQXXVPH-UHFFFAOYSA-N
XLogP3.23
TPSA110.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57390603) is propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2cncc(C#N)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is LWVXVGBYQXXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-13(2)27-20(26)25-6-4-16(5-7-25)28-18-14(3)19(24-12-23-18)29-17-8-15(9-21)10-22-11-17/h8,10-13,16H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[(5-cyano-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57390603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).