tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate

C23H26N4O3S — CID 59468431

IUPACtert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(C(=O)OC(C)(C)C)c1ccc(-c2ccnc(Nc3cccc(C)c3)n2)s1
InChIInChI=1S/C23H26N4O3S/c1-15-7-6-8-17(13-15)25-21-24-12-11-18(26-21)19-9-10-20(31-19)27(14-16(2)28)22(29)30-23(3,4)5/h6-13H,14H2,1-5H3,(H,24,25,26)
InChIKeyNGIZEQYRDXWOQF-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate

tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate (PubChem CID 59468431) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate
PubChem CID59468431
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nametert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(C(=O)OC(C)(C)C)c1ccc(-c2ccnc(Nc3cccc(C)c3)n2)s1
InChIInChI=1S/C23H26N4O3S/c1-15-7-6-8-17(13-15)25-21-24-12-11-18(26-21)19-9-10-20(31-19)27(14-16(2)28)22(29)30-23(3,4)5/h6-13H,14H2,1-5H3,(H,24,25,26)
InChIKeyNGIZEQYRDXWOQF-UHFFFAOYSA-N
XLogP5.59
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate (CID 59468431) is tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate is CC(=O)CN(C(=O)OC(C)(C)C)c1ccc(-c2ccnc(Nc3cccc(C)c3)n2)s1.
What is the InChIKey of tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate?
The InChIKey is NGIZEQYRDXWOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-7-6-8-17(13-15)25-21-24-12-11-18(26-21)19-9-10-20(31-19)27(14-16(2)28)22(29)30-23(3,4)5/h6-13H,14H2,1-5H3,(H,24,25,26).
What are the key properties of tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate?
tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate has a molecular weight of 438.55 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 59468431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).