ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate

C24H38N4O4 — CID 71849242

IUPACethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc(C(C)C)cc(N3CCC(C(=O)OCC)CC3)n2)CC1
InChIInChI=1S/C24H38N4O4/c1-5-31-23(29)18-7-11-27(12-8-18)16-21-25-20(17(3)4)15-22(26-21)28-13-9-19(10-14-28)24(30)32-6-2/h15,17-19H,5-14,16H2,1-4H3
InChIKeyPNFCROTWYXIEOE-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.15
Rot. Bonds8

About ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 71849242) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate
PubChem CID71849242
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Nameethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc(C(C)C)cc(N3CCC(C(=O)OCC)CC3)n2)CC1
InChIInChI=1S/C24H38N4O4/c1-5-31-23(29)18-7-11-27(12-8-18)16-21-25-20(17(3)4)15-22(26-21)28-13-9-19(10-14-28)24(30)32-6-2/h15,17-19H,5-14,16H2,1-4H3
InChIKeyPNFCROTWYXIEOE-UHFFFAOYSA-N
XLogP3.15
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate (CID 71849242) is ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2nc(C(C)C)cc(N3CCC(C(=O)OCC)CC3)n2)CC1.
What is the InChIKey of ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is PNFCROTWYXIEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-5-31-23(29)18-7-11-27(12-8-18)16-21-25-20(17(3)4)15-22(26-21)28-13-9-19(10-14-28)24(30)32-6-2/h15,17-19H,5-14,16H2,1-4H3.
What are the key properties of ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(4-ethoxycarbonylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 71849242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).