methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate

C28H28N2O3S — CID 10695789

IUPACmethyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate
SMILESCCCCc1ncn(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C28H28N2O3S/c1-3-4-11-26-25(27(31)30(19-29-26)18-22-8-7-16-34-22)17-20-12-14-21(15-13-20)23-9-5-6-10-24(23)28(32)33-2/h5-10,12-16,19H,3-4,11,17-18H2,1-2H3
InChIKeyWLCGXYWYSYMOAH-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.74
Rot. Bonds9

About methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate

methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate (PubChem CID 10695789) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate
PubChem CID10695789
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Namemethyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate
SMILESCCCCc1ncn(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C28H28N2O3S/c1-3-4-11-26-25(27(31)30(19-29-26)18-22-8-7-16-34-22)17-20-12-14-21(15-13-20)23-9-5-6-10-24(23)28(32)33-2/h5-10,12-16,19H,3-4,11,17-18H2,1-2H3
InChIKeyWLCGXYWYSYMOAH-UHFFFAOYSA-N
XLogP5.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate (CID 10695789) is methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate is CCCCc1ncn(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate?
The InChIKey is WLCGXYWYSYMOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-3-4-11-26-25(27(31)30(19-29-26)18-22-8-7-16-34-22)17-20-12-14-21(15-13-20)23-9-5-6-10-24(23)28(32)33-2/h5-10,12-16,19H,3-4,11,17-18H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate has a molecular weight of 472.61 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 10695789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).