ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate

C16H19N5O2 — CID 72844817

IUPACethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(-c3ccccn3)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-2-23-16(22)21-11-9-20(10-12-21)15-18-8-6-14(19-15)13-5-3-4-7-17-13/h3-8H,2,9-12H2,1H3
InChIKeyRHJWKNIICQANEG-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.82
Rot. Bonds3

About ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate

ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 72844817) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID72844817
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Nameethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(-c3ccccn3)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-2-23-16(22)21-11-9-20(10-12-21)15-18-8-6-14(19-15)13-5-3-4-7-17-13/h3-8H,2,9-12H2,1H3
InChIKeyRHJWKNIICQANEG-UHFFFAOYSA-N
XLogP1.82
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate (CID 72844817) is ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(-c3ccccn3)n2)CC1.
What is the InChIKey of ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is RHJWKNIICQANEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-23-16(22)21-11-9-20(10-12-21)15-18-8-6-14(19-15)13-5-3-4-7-17-13/h3-8H,2,9-12H2,1H3.
What are the key properties of ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate?
ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pyridin-2-ylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 72844817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).