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

C25H27N7O2 — CID 9955762

IUPACethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC
InChIInChI=1S/C25H27N7O2/c1-3-5-10-22-26-16-21(25(33)34-4-2)23(28-22)27-15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-29-31-32-30-24/h6-9,11-14,16H,3-5,10,15H2,1-2H3,(H,26,27,28)(H,29,30,31,32)
InChIKeyMYGVDMRPGPUYEC-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.40
Rot. Bonds11

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

ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 9955762) has the molecular formula C25H27N7O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID9955762
Molecular FormulaC25H27N7O2
Molecular Weight457.50 g/mol
Exact Mass457.22
IUPAC Nameethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC
InChIInChI=1S/C25H27N7O2/c1-3-5-10-22-26-16-21(25(33)34-4-2)23(28-22)27-15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-29-31-32-30-24/h6-9,11-14,16H,3-5,10,15H2,1-2H3,(H,26,27,28)(H,29,30,31,32)
InChIKeyMYGVDMRPGPUYEC-UHFFFAOYSA-N
XLogP5.40
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity616

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(Butyl((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)amino)-5-pyrimidinecarboxylic acid
CID 192314
Ethyl 7-amino-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 649053
2-Methyl-4-{propyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-pyrimidine-5-carboxylic acid
CID 10432780
4-(Propyl{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}amino)pyrimidine-5-carboxylic acid
CID 15657904
4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride
CID 52949117
ethyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(2-(5-phenylpyrimidin-2-yl)hydrazinyl)pyrimidine-5-carboxylate
CID 1994456
2-(3,5-Dimethyl-pyrazol-1-yl)-4-[N'-(4,6-diphenyl-pyrimidin-2-yl)-hydrazino]-pyrimidine-5-carboxylic acid ethyl ester
CID 3482571
ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 10023976
4-{Butyl-[2''''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-2-methyl-pyrimidine-5-carboxylic acid;Hydro chloride
CID 10094936
2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
CID 10321186
2-Butyl-4-{[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-pyrimidine-5-carboxylic acid;Hydro chloride
CID 10365342
2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 15657897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 9955762) is ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is MYGVDMRPGPUYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-5-10-22-26-16-21(25(33)34-4-2)23(28-22)27-15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-29-31-32-30-24/h6-9,11-14,16H,3-5,10,15H2,1-2H3,(H,26,27,28)(H,29,30,31,32).
What are the key properties of ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 457.50 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 9955762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).