ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

C26H29N5O3 — CID 118016662

IUPACethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)N(C)c3ccccc3)CC2)nc1
InChIInChI=1S/C26H29N5O3/c1-3-34-23(32)20-18-27-24(28-19-20)29-26(21-10-6-4-7-11-21)14-16-31(17-15-26)25(33)30(2)22-12-8-5-9-13-22/h4-13,18-19H,3,14-17H2,1-2H3,(H,27,28,29)
InChIKeyXKKXRCRZSYIEET-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.31
Rot. Bonds6

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

ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 118016662) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID118016662
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Nameethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)N(C)c3ccccc3)CC2)nc1
InChIInChI=1S/C26H29N5O3/c1-3-34-23(32)20-18-27-24(28-19-20)29-26(21-10-6-4-7-11-21)14-16-31(17-15-26)25(33)30(2)22-12-8-5-9-13-22/h4-13,18-19H,3,14-17H2,1-2H3,(H,27,28,29)
InChIKeyXKKXRCRZSYIEET-UHFFFAOYSA-N
XLogP4.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
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-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 118016662) is ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)N(C)c3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is XKKXRCRZSYIEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-3-34-23(32)20-18-27-24(28-19-20)29-26(21-10-6-4-7-11-21)14-16-31(17-15-26)25(33)30(2)22-12-8-5-9-13-22/h4-13,18-19H,3,14-17H2,1-2H3,(H,27,28,29).
What are the key properties of ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).