methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate

C32H33N5O3S — CID 58370376

IUPACmethyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate
SMILESCCCCc1nc(C)n(C(C)c2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2C2=NCN=N2)cc1
InChIInChI=1S/C32H33N5O3S/c1-5-6-11-28-27(31(38)37(21(3)35-28)20(2)29-26(16-17-41-29)32(39)40-4)18-22-12-14-23(15-13-22)24-9-7-8-10-25(24)30-33-19-34-36-30/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3
InChIKeyYLLHFUXCVUMDEG-UHFFFAOYSA-N
MW567.72 g/mol
LogP6.78
Rot. Bonds10

About methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate

methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate (PubChem CID 58370376) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate
PubChem CID58370376
Molecular FormulaC32H33N5O3S
Molecular Weight567.72 g/mol
Exact Mass567.23
IUPAC Namemethyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate
SMILESCCCCc1nc(C)n(C(C)c2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2C2=NCN=N2)cc1
InChIInChI=1S/C32H33N5O3S/c1-5-6-11-28-27(31(38)37(21(3)35-28)20(2)29-26(16-17-41-29)32(39)40-4)18-22-12-14-23(15-13-22)24-9-7-8-10-25(24)30-33-19-34-36-30/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3
InChIKeyYLLHFUXCVUMDEG-UHFFFAOYSA-N
XLogP6.78
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate (CID 58370376) is methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate is CCCCc1nc(C)n(C(C)c2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2C2=NCN=N2)cc1.
What is the InChIKey of methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate?
The InChIKey is YLLHFUXCVUMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-5-6-11-28-27(31(38)37(21(3)35-28)20(2)29-26(16-17-41-29)32(39)40-4)18-22-12-14-23(15-13-22)24-9-7-8-10-25(24)30-33-19-34-36-30/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3.
What are the key properties of methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate?
methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate has a molecular weight of 567.72 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate is sourced from PubChem (CID 58370376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).