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

C21H19N7O2 — CID 10023976

IUPACethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H19N7O2/c1-2-30-21(29)18-12-22-13-24-19(18)23-11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20-25-27-28-26-20/h3-10,12-13H,2,11H2,1H3,(H,22,23,24)(H,25,26,27,28)
InChIKeyMRUINQFADPZGNR-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.11
Rot. Bonds7

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

ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 10023976) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID10023976
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Nameethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H19N7O2/c1-2-30-21(29)18-12-22-13-24-19(18)23-11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20-25-27-28-26-20/h3-10,12-13H,2,11H2,1H3,(H,22,23,24)(H,25,26,27,28)
InChIKeyMRUINQFADPZGNR-UHFFFAOYSA-N
XLogP3.11
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 9955762
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
4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid
CID 15657898

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 10023976) is ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is MRUINQFADPZGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-2-30-21(29)18-12-22-13-24-19(18)23-11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20-25-27-28-26-20/h3-10,12-13H,2,11H2,1H3,(H,22,23,24)(H,25,26,27,28).
What are the key properties of ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 10023976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).