ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate

C14H18N6O2S — CID 108772770

IUPACethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C14H18N6O2S/c1-3-22-13(21)11-8-15-9-16-12(11)19-4-6-20(7-5-19)14-18-17-10(2)23-14/h8-9H,3-7H2,1-2H3
InChIKeyWYYRSSZSNVHYBJ-UHFFFAOYSA-N
MW334.41 g/mol
LogP1.14
Rot. Bonds4

About ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 108772770) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID108772770
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC Nameethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C14H18N6O2S/c1-3-22-13(21)11-8-15-9-16-12(11)19-4-6-20(7-5-19)14-18-17-10(2)23-14/h8-9H,3-7H2,1-2H3
InChIKeyWYYRSSZSNVHYBJ-UHFFFAOYSA-N
XLogP1.14
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate (CID 108772770) is ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1N1CCN(c2nnc(C)s2)CC1.
What is the InChIKey of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is WYYRSSZSNVHYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S/c1-3-22-13(21)11-8-15-9-16-12(11)19-4-6-20(7-5-19)14-18-17-10(2)23-14/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 108772770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).