ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate

C18H28N4O2 — CID 78318998

IUPACethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3ccnc(C)n3)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-3-24-18(23)22-12-7-16(8-13-22)21-10-5-15(6-11-21)17-4-9-19-14(2)20-17/h4,9,15-16H,3,5-8,10-13H2,1-2H3
InChIKeyUMOKIMJSSACCKN-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.59
Rot. Bonds3

About ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 78318998) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID78318998
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nameethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3ccnc(C)n3)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-3-24-18(23)22-12-7-16(8-13-22)21-10-5-15(6-11-21)17-4-9-19-14(2)20-17/h4,9,15-16H,3,5-8,10-13H2,1-2H3
InChIKeyUMOKIMJSSACCKN-UHFFFAOYSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 78318998) is ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(c3ccnc(C)n3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is UMOKIMJSSACCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-24-18(23)22-12-7-16(8-13-22)21-10-5-15(6-11-21)17-4-9-19-14(2)20-17/h4,9,15-16H,3,5-8,10-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 78318998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).