ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate

C12H18ClN5O3 — CID 107877533

IUPACethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(Cl)nc(OCC)n2)CC1
InChIInChI=1S/C12H18ClN5O3/c1-3-20-11-15-9(13)14-10(16-11)17-5-7-18(8-6-17)12(19)21-4-2/h3-8H2,1-2H3
InChIKeyCCMZQZBLEKVYKA-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.20
Rot. Bonds4

About ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate

ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate (PubChem CID 107877533) has the molecular formula C12H18ClN5O3 and a molecular weight of 315.76 g/mol. Its IUPAC name is ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate
PubChem CID107877533
Molecular FormulaC12H18ClN5O3
Molecular Weight315.76 g/mol
Exact Mass315.11
IUPAC Nameethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(Cl)nc(OCC)n2)CC1
InChIInChI=1S/C12H18ClN5O3/c1-3-20-11-15-9(13)14-10(16-11)17-5-7-18(8-6-17)12(19)21-4-2/h3-8H2,1-2H3
InChIKeyCCMZQZBLEKVYKA-UHFFFAOYSA-N
XLogP1.20
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate (CID 107877533) is ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(Cl)nc(OCC)n2)CC1.
What is the InChIKey of ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
The InChIKey is CCMZQZBLEKVYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O3/c1-3-20-11-15-9(13)14-10(16-11)17-5-7-18(8-6-17)12(19)21-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 107877533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).