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

C25H30N6O2S — CID 108772805

IUPACethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C25H30N6O2S/c1-2-33-24(32)20-17-26-21(18-9-5-3-6-10-18)27-22(20)30-13-15-31(16-14-30)25-29-28-23(34-25)19-11-7-4-8-12-19/h3,5-6,9-10,17,19H,2,4,7-8,11-16H2,1H3
InChIKeyCQEKRQNASLDZPG-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.55
Rot. Bonds6

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

ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate (PubChem CID 108772805) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
PubChem CID108772805
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Nameethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C25H30N6O2S/c1-2-33-24(32)20-17-26-21(18-9-5-3-6-10-18)27-22(20)30-13-15-31(16-14-30)25-29-28-23(34-25)19-11-7-4-8-12-19/h3,5-6,9-10,17,19H,2,4,7-8,11-16H2,1H3
InChIKeyCQEKRQNASLDZPG-UHFFFAOYSA-N
XLogP4.55
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772756
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 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108753458
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
CID 46111456
methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate
CID 108729734
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
[2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 108753417
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108753398
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate (CID 108772805) is ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1N1CCN(c2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is CQEKRQNASLDZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-2-33-24(32)20-17-26-21(18-9-5-3-6-10-18)27-22(20)30-13-15-31(16-14-30)25-29-28-23(34-25)19-11-7-4-8-12-19/h3,5-6,9-10,17,19H,2,4,7-8,11-16H2,1H3.
What are the key properties of ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 108772805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).