ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate

C23H30N4O4 — CID 121403582

IUPACethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C23H30N4O4/c1-5-30-20(28)17-15-24-21(25-16-17)27(18-9-7-6-8-10-18)19-11-13-26(14-12-19)22(29)31-23(2,3)4/h6-10,15-16,19H,5,11-14H2,1-4H3
InChIKeyPMCVZFBZRPMELO-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.19
Rot. Bonds5

About ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate

ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate (PubChem CID 121403582) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate
PubChem CID121403582
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nameethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C23H30N4O4/c1-5-30-20(28)17-15-24-21(25-16-17)27(18-9-7-6-8-10-18)19-11-13-26(14-12-19)22(29)31-23(2,3)4/h6-10,15-16,19H,5,11-14H2,1-4H3
InChIKeyPMCVZFBZRPMELO-UHFFFAOYSA-N
XLogP4.19
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-morpholin-4-yl-2-phenylpyrimidine-5-carboxylate
CID 796077
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
Ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-phenylpyrimidine-5-carboxylate
CID 2767637
3-[3-[(2-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205
US9868729, Example 105
CID 44593945
US9868729, Example 10
CID 58014806
US9868729, Example 108
CID 58014926
US9579320, Example 48
CID 59199574
US9579320, Example 1
CID 87414508
Ethyl 1-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 53143921
Ethyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 53143935
Tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 53143936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate (CID 121403582) is ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
The InChIKey is PMCVZFBZRPMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-5-30-20(28)17-15-24-21(25-16-17)27(18-9-7-6-8-10-18)19-11-13-26(14-12-19)22(29)31-23(2,3)4/h6-10,15-16,19H,5,11-14H2,1-4H3.
What are the key properties of ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 121403582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).