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

C23H23N7O2 — CID 15658054

IUPACethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23N7O2/c1-3-20-24-14-19(23(31)32-4-2)21(26-20)25-13-15-9-11-16(12-10-15)17-7-5-6-8-18(17)22-27-29-30-28-22/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,26)(H,27,28,29,30)
InChIKeyQXXZCEYQOMDEBC-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.67
Rot. Bonds8

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

ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 15658054) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID15658054
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Nameethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23N7O2/c1-3-20-24-14-19(23(31)32-4-2)21(26-20)25-13-15-9-11-16(12-10-15)17-7-5-6-8-18(17)22-27-29-30-28-22/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,26)(H,27,28,29,30)
InChIKeyQXXZCEYQOMDEBC-UHFFFAOYSA-N
XLogP3.67
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 15658054) is ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is QXXZCEYQOMDEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-3-20-24-14-19(23(31)32-4-2)21(26-20)25-13-15-9-11-16(12-10-15)17-7-5-6-8-18(17)22-27-29-30-28-22/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,26)(H,27,28,29,30).
What are the key properties of ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 15658054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).