propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H32N4O4 — CID 58484446

IUPACpropan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCCNCC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C20H32N4O4/c1-14(2)26-20(25)24-11-7-17(8-12-24)28-19-15(3)18(22-13-23-19)27-16-5-4-9-21-10-6-16/h13-14,16-17,21H,4-12H2,1-3H3
InChIKeyUOAUMJDSBKRSRQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.69
Rot. Bonds5

About propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58484446) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58484446
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Namepropan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCCNCC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C20H32N4O4/c1-14(2)26-20(25)24-11-7-17(8-12-24)28-19-15(3)18(22-13-23-19)27-16-5-4-9-21-10-6-16/h13-14,16-17,21H,4-12H2,1-3H3
InChIKeyUOAUMJDSBKRSRQ-UHFFFAOYSA-N
XLogP2.69
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.69
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-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58484446) is propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCCNCC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is UOAUMJDSBKRSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-14(2)26-20(25)24-11-7-17(8-12-24)28-19-15(3)18(22-13-23-19)27-16-5-4-9-21-10-6-16/h13-14,16-17,21H,4-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58484446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).