ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate

C27H28N8O3 — CID 10391688

IUPACethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate
SMILESCCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N8O3/c1-4-8-23-22(26-31-34(16-24(36)38-5-2)27(37)35(26)17(3)28-23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-29-32-33-30-25/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,29,30,32,33)
InChIKeyKDVUBEGBXWLUDF-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.15
Rot. Bonds9

About ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate

ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate (PubChem CID 10391688) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate
PubChem CID10391688
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Nameethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate
SMILESCCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N8O3/c1-4-8-23-22(26-31-34(16-24(36)38-5-2)27(37)35(26)17(3)28-23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-29-32-33-30-25/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,29,30,32,33)
InChIKeyKDVUBEGBXWLUDF-UHFFFAOYSA-N
XLogP3.15
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate (CID 10391688) is ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate is CCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate?
The InChIKey is KDVUBEGBXWLUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-4-8-23-22(26-31-34(16-24(36)38-5-2)27(37)35(26)17(3)28-23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-29-32-33-30-25/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,29,30,32,33).
What are the key properties of ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate?
ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate has a molecular weight of 512.57 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-3-oxo-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetate is sourced from PubChem (CID 10391688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).