propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H34N4O4 — CID 58484442

IUPACpropan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCNC1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C21H34N4O4/c1-14(2)27-21(26)25-11-9-18(10-12-25)29-20-15(3)19(23-13-24-20)28-17-7-5-16(22-4)6-8-17/h13-14,16-18,22H,5-12H2,1-4H3
InChIKeyIZTVTDLPBCWRNN-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.08
Rot. Bonds6

About propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58484442) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58484442
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Namepropan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCNC1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C21H34N4O4/c1-14(2)27-21(26)25-11-9-18(10-12-25)29-20-15(3)19(23-13-24-20)28-17-7-5-16(22-4)6-8-17/h13-14,16-18,22H,5-12H2,1-4H3
InChIKeyIZTVTDLPBCWRNN-UHFFFAOYSA-N
XLogP3.08
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.08
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-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58484442) is propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is CNC1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is IZTVTDLPBCWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-14(2)27-21(26)25-11-9-18(10-12-25)29-20-15(3)19(23-13-24-20)28-17-7-5-16(22-4)6-8-17/h13-14,16-18,22H,5-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58484442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).