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

C20H22N6O2S — CID 108772756

IUPACethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C20H22N6O2S/c1-3-28-19(27)16-13-21-17(15-7-5-4-6-8-15)22-18(16)25-9-11-26(12-10-25)20-24-23-14(2)29-20/h4-8,13H,3,9-12H2,1-2H3
InChIKeyJASOWDQAQHULOH-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.81
Rot. Bonds5

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

ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate (PubChem CID 108772756) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
PubChem CID108772756
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Nameethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C20H22N6O2S/c1-3-28-19(27)16-13-21-17(15-7-5-4-6-8-15)22-18(16)25-9-11-26(12-10-25)20-24-23-14(2)29-20/h4-8,13H,3,9-12H2,1-2H3
InChIKeyJASOWDQAQHULOH-UHFFFAOYSA-N
XLogP2.81
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772805
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108772770
ethyl 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108773563
ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108772879
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903
ethyl 2-(furan-2-yl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 59517674
N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
CID 46111457
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate (CID 108772756) is ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1N1CCN(c2nnc(C)s2)CC1.
What is the InChIKey of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is JASOWDQAQHULOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-3-28-19(27)16-13-21-17(15-7-5-4-6-8-15)22-18(16)25-9-11-26(12-10-25)20-24-23-14(2)29-20/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 2.81, 5 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]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 108772756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).