ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate

C22H21N5O2S — CID 108772705

IUPACethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NCCc1[nH]cnc1-c1cccs1
InChIInChI=1S/C22H21N5O2S/c1-2-29-22(28)16-13-24-20(15-7-4-3-5-8-15)27-21(16)23-11-10-17-19(26-14-25-17)18-9-6-12-30-18/h3-9,12-14H,2,10-11H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyREMSUSABIQRKGT-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.43
Rot. Bonds8

About ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate

ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate (PubChem CID 108772705) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate
PubChem CID108772705
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Nameethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NCCc1[nH]cnc1-c1cccs1
InChIInChI=1S/C22H21N5O2S/c1-2-29-22(28)16-13-24-20(15-7-4-3-5-8-15)27-21(16)23-11-10-17-19(26-14-25-17)18-9-6-12-30-18/h3-9,12-14H,2,10-11H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyREMSUSABIQRKGT-UHFFFAOYSA-N
XLogP4.43
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-triethoxy-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide
CID 108753078
ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108777791
1,1-diethyl-3-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]urea
CID 108729375
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 108729336
2,6-dimethoxy-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide
CID 108753068
[4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylcarbamoyl]phenyl] acetate
CID 108729293
ethyl 4-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108776559
5-methyl-1-pyridin-2-yl-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]pyrazole-4-carboxamide
CID 108729406
4-propan-2-yl-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide
CID 108729363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate (CID 108772705) is ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1NCCc1[nH]cnc1-c1cccs1.
What is the InChIKey of ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate?
The InChIKey is REMSUSABIQRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-29-22(28)16-13-24-20(15-7-4-3-5-8-15)27-21(16)23-11-10-17-19(26-14-25-17)18-9-6-12-30-18/h3-9,12-14H,2,10-11H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate?
ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108772705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).