ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate

C26H28N4O4 — CID 118016640

IUPACethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C26H28N4O4/c1-2-33-23(31)21-17-27-24(28-18-21)29-26(22-11-7-4-8-12-22)13-15-30(16-14-26)25(32)34-19-20-9-5-3-6-10-20/h3-12,17-18H,2,13-16,19H2,1H3,(H,27,28,29)
InChIKeyQBTZDQIBAXVEJO-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.39
Rot. Bonds7

About ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate

ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate (PubChem CID 118016640) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
PubChem CID118016640
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Nameethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C26H28N4O4/c1-2-33-23(31)21-17-27-24(28-18-21)29-26(22-11-7-4-8-12-22)13-15-30(16-14-26)25(32)34-19-20-9-5-3-6-10-20/h3-12,17-18H,2,13-16,19H2,1H3,(H,27,28,29)
InChIKeyQBTZDQIBAXVEJO-UHFFFAOYSA-N
XLogP4.39
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate (CID 118016640) is ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is QBTZDQIBAXVEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-2-33-23(31)21-17-27-24(28-18-21)29-26(22-11-7-4-8-12-22)13-15-30(16-14-26)25(32)34-19-20-9-5-3-6-10-20/h3-12,17-18H,2,13-16,19H2,1H3,(H,27,28,29).
What are the key properties of ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).