ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate

C34H35N3O4 — CID 143886495

IUPACethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
SMILESCCCc1nc(CC)n(-c2ccc(OC(C)C(=O)OCC)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C34H35N3O4/c1-5-10-31-30(21-24-13-15-25(16-14-24)29-12-9-8-11-26(29)22-35)33(38)37(32(6-2)36-31)27-17-19-28(20-18-27)41-23(4)34(39)40-7-3/h8-9,11-20,23H,5-7,10,21H2,1-4H3
InChIKeyQECNTRSNAJOICK-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.21
Rot. Bonds11

About ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate

ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate (PubChem CID 143886495) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
PubChem CID143886495
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC Nameethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
SMILESCCCc1nc(CC)n(-c2ccc(OC(C)C(=O)OCC)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C34H35N3O4/c1-5-10-31-30(21-24-13-15-25(16-14-24)29-12-9-8-11-26(29)22-35)33(38)37(32(6-2)36-31)27-17-19-28(20-18-27)41-23(4)34(39)40-7-3/h8-9,11-20,23H,5-7,10,21H2,1-4H3
InChIKeyQECNTRSNAJOICK-UHFFFAOYSA-N
XLogP6.21
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate (CID 143886495) is ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate is CCCc1nc(CC)n(-c2ccc(OC(C)C(=O)OCC)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate?
The InChIKey is QECNTRSNAJOICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-5-10-31-30(21-24-13-15-25(16-14-24)29-12-9-8-11-26(29)22-35)33(38)37(32(6-2)36-31)27-17-19-28(20-18-27)41-23(4)34(39)40-7-3/h8-9,11-20,23H,5-7,10,21H2,1-4H3.
What are the key properties of ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate?
ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate has a molecular weight of 549.67 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate is sourced from PubChem (CID 143886495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).