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

C25H27N5O3 — CID 118016607

IUPACethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)nc1
InChIInChI=1S/C25H27N5O3/c1-2-33-22(31)19-17-26-23(27-18-19)29-25(20-9-5-3-6-10-20)13-15-30(16-14-25)24(32)28-21-11-7-4-8-12-21/h3-12,17-18H,2,13-16H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyWIUDYHQZISXMOE-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 118016607) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID118016607
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Nameethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)nc1
InChIInChI=1S/C25H27N5O3/c1-2-33-22(31)19-17-26-23(27-18-19)29-25(20-9-5-3-6-10-20)13-15-30(16-14-25)24(32)28-21-11-7-4-8-12-21/h3-12,17-18H,2,13-16H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyWIUDYHQZISXMOE-UHFFFAOYSA-N
XLogP4.29
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Benzylamino)-2-(4-morpholinophenylamino)pyrimidine-5-carboxamide
CID 9801356
4-[(2-Aminobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 23071571
4-Benzylamino-2-[(4-piperidin-1-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561430
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
4-Benzylamino-2-{[4-(1-methylpiperidin-4-yl)phenyl]-amino}pyrimidine-5-carboxamide
CID 44561474
4-[(2-Methylbenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561517
N-[2-(2-methyl-3H-indol-3-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 90680607
4-{[2-(Acetylamino)benzyl]amino}-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 23071543
N-hydroxy-2-[[4-phenyl-1-(phenylcarbamothioyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005607
2-[(1,4-diphenylpiperidin-4-yl)amino]-N-hydroxypyrimidine-5-carboxamide
CID 118005674
N-hydroxy-2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005717
2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 118005720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 118016607) is ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is WIUDYHQZISXMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-2-33-22(31)19-17-26-23(27-18-19)29-25(20-9-5-3-6-10-20)13-15-30(16-14-25)24(32)28-21-11-7-4-8-12-21/h3-12,17-18H,2,13-16H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).