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

C24H25N7O3 — CID 15658057

IUPACethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCOC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H25N7O3/c1-3-34-24(32)20-15-25-21(12-13-33-2)27-22(20)26-14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)23-28-30-31-29-23/h4-11,15H,3,12-14H2,1-2H3,(H,25,26,27)(H,28,29,30,31)
InChIKeyWTGSLHQGTYIYFQ-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.30
Rot. Bonds10

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

ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 15658057) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID15658057
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Nameethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCOC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H25N7O3/c1-3-34-24(32)20-15-25-21(12-13-33-2)27-22(20)26-14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)23-28-30-31-29-23/h4-11,15H,3,12-14H2,1-2H3,(H,25,26,27)(H,28,29,30,31)
InChIKeyWTGSLHQGTYIYFQ-UHFFFAOYSA-N
XLogP3.30
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 15658057) is ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CCOC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is WTGSLHQGTYIYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-3-34-24(32)20-15-25-21(12-13-33-2)27-22(20)26-14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)23-28-30-31-29-23/h4-11,15H,3,12-14H2,1-2H3,(H,25,26,27)(H,28,29,30,31).
What are the key properties of ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 459.51 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 15658057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).