ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate

C13H19ClN4O2 — CID 107877549

IUPACethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Cl)c2CC)CC1
InChIInChI=1S/C13H19ClN4O2/c1-3-10-11(14)15-9-16-12(10)17-5-7-18(8-6-17)13(19)20-4-2/h9H,3-8H2,1-2H3
InChIKeyUJHRWQFFFMWQEE-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.97
Rot. Bonds3

About ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate

ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 107877549) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID107877549
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Nameethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Cl)c2CC)CC1
InChIInChI=1S/C13H19ClN4O2/c1-3-10-11(14)15-9-16-12(10)17-5-7-18(8-6-17)13(19)20-4-2/h9H,3-8H2,1-2H3
InChIKeyUJHRWQFFFMWQEE-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate (CID 107877549) is ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Cl)c2CC)CC1.
What is the InChIKey of ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is UJHRWQFFFMWQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-3-10-11(14)15-9-16-12(10)17-5-7-18(8-6-17)13(19)20-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate?
ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 107877549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).