ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate

C30H36N6O3 — CID 56991879

IUPACethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
SMILESCCCCc1nc(CCC)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N6O3/c1-4-7-13-27-31-26(10-5-2)25(18-19-28(37)39-6-3)30(38)36(27)20-21-14-16-22(17-15-21)23-11-8-9-12-24(23)29-32-34-35-33-29/h8-9,11-12,14-17H,4-7,10,13,18-20H2,1-3H3,(H,32,33,34,35)
InChIKeyWSQDSEVEVJGYRX-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.93
Rot. Bonds13

About ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate

ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate (PubChem CID 56991879) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
PubChem CID56991879
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Nameethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
SMILESCCCCc1nc(CCC)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N6O3/c1-4-7-13-27-31-26(10-5-2)25(18-19-28(37)39-6-3)30(38)36(27)20-21-14-16-22(17-15-21)23-11-8-9-12-24(23)29-32-34-35-33-29/h8-9,11-12,14-17H,4-7,10,13,18-20H2,1-3H3,(H,32,33,34,35)
InChIKeyWSQDSEVEVJGYRX-UHFFFAOYSA-N
XLogP4.93
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate (CID 56991879) is ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate is CCCCc1nc(CCC)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
The InChIKey is WSQDSEVEVJGYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-4-7-13-27-31-26(10-5-2)25(18-19-28(37)39-6-3)30(38)36(27)20-21-14-16-22(17-15-21)23-11-8-9-12-24(23)29-32-34-35-33-29/h8-9,11-12,14-17H,4-7,10,13,18-20H2,1-3H3,(H,32,33,34,35).
What are the key properties of ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate has a molecular weight of 528.66 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-butyl-6-oxo-4-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 56991879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).