ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate

C15H23N7O3 — CID 154769694

IUPACethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(COC)c2nn[nH]n2)cc(C(C)(C)C)n1
InChIInChI=1S/C15H23N7O3/c1-6-25-14(23)13-17-10(15(2,3)4)7-11(18-13)16-9(8-24-5)12-19-21-22-20-12/h7,9H,6,8H2,1-5H3,(H,16,17,18)(H,19,20,21,22)
InChIKeyISXNMSBAFMPPHF-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.26
Rot. Bonds7

About ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate

ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate (PubChem CID 154769694) has the molecular formula C15H23N7O3 and a molecular weight of 349.40 g/mol. Its IUPAC name is ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate
PubChem CID154769694
Molecular FormulaC15H23N7O3
Molecular Weight349.40 g/mol
Exact Mass349.19
IUPAC Nameethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(COC)c2nn[nH]n2)cc(C(C)(C)C)n1
InChIInChI=1S/C15H23N7O3/c1-6-25-14(23)13-17-10(15(2,3)4)7-11(18-13)16-9(8-24-5)12-19-21-22-20-12/h7,9H,6,8H2,1-5H3,(H,16,17,18)(H,19,20,21,22)
InChIKeyISXNMSBAFMPPHF-UHFFFAOYSA-N
XLogP1.26
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate (CID 154769694) is ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate is CCOC(=O)c1nc(NC(COC)c2nn[nH]n2)cc(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate?
The InChIKey is ISXNMSBAFMPPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O3/c1-6-25-14(23)13-17-10(15(2,3)4)7-11(18-13)16-9(8-24-5)12-19-21-22-20-12/h7,9H,6,8H2,1-5H3,(H,16,17,18)(H,19,20,21,22).
What are the key properties of ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate?
ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate has a molecular weight of 349.40 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 154769694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).