ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate

C26H26F3N7O2 — CID 19791796

IUPACethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C(F)(F)F)ncc1C(=O)OCC
InChIInChI=1S/C26H26F3N7O2/c1-3-5-14-36(23-21(24(37)38-4-2)15-30-25(31-23)26(27,28)29)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-32-34-35-33-22/h6-13,15H,3-5,14,16H2,1-2H3,(H,32,33,34,35)
InChIKeyMSAJNDKVVMMVKH-UHFFFAOYSA-N
MW525.54 g/mol
LogP5.33
Rot. Bonds10

About ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 19791796) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID19791796
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Nameethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C(F)(F)F)ncc1C(=O)OCC
InChIInChI=1S/C26H26F3N7O2/c1-3-5-14-36(23-21(24(37)38-4-2)15-30-25(31-23)26(27,28)29)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-32-34-35-33-22/h6-13,15H,3-5,14,16H2,1-2H3,(H,32,33,34,35)
InChIKeyMSAJNDKVVMMVKH-UHFFFAOYSA-N
XLogP5.33
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
ethyl 4-[2-methoxyethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 54569667
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
CID 19791728
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583
(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 19792079
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 67874673
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
2-methyl-4-[2-methylpropyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
CID 15657901
N-butyl-2-chloro-6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19791758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 19791796) is ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C(F)(F)F)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MSAJNDKVVMMVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-3-5-14-36(23-21(24(37)38-4-2)15-30-25(31-23)26(27,28)29)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-32-34-35-33-22/h6-13,15H,3-5,14,16H2,1-2H3,(H,32,33,34,35).
What are the key properties of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 525.54 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 19791796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).