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

C21H28N4O4 — CID 57402128

IUPACpropan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIInChI=1S/C21H28N4O4/c1-13(2)27-21(26)25-10-8-17(9-11-25)28-19-15(4)20(23-12-22-19)29-18-7-6-14(3)24-16(18)5/h6-7,12-13,17H,8-11H2,1-5H3
InChIKeyCXRMSAPWFHEBME-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.98
Rot. Bonds5

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

propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57402128) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57402128
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namepropan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIInChI=1S/C21H28N4O4/c1-13(2)27-21(26)25-10-8-17(9-11-25)28-19-15(4)20(23-12-22-19)29-18-7-6-14(3)24-16(18)5/h6-7,12-13,17H,8-11H2,1-5H3
InChIKeyCXRMSAPWFHEBME-UHFFFAOYSA-N
XLogP3.98
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57402128) is propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1.
What is the InChIKey of propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CXRMSAPWFHEBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(2)27-21(26)25-10-8-17(9-11-25)28-19-15(4)20(23-12-22-19)29-18-7-6-14(3)24-16(18)5/h6-7,12-13,17H,8-11H2,1-5H3.
What are the key properties of propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57402128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).