N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide

C17H17N5OS — CID 52947873

IUPACN-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccnc(NCc3cccs3)n2)cc1
InChIInChI=1S/C17H17N5OS/c1-12(23)20-13-4-6-14(7-5-13)21-16-8-9-18-17(22-16)19-11-15-3-2-10-24-15/h2-10H,11H2,1H3,(H,20,23)(H2,18,19,21,22)
InChIKeyFATUCSMHJGUQJH-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.85
Rot. Bonds6

About N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 52947873) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID52947873
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccnc(NCc3cccs3)n2)cc1
InChIInChI=1S/C17H17N5OS/c1-12(23)20-13-4-6-14(7-5-13)21-16-8-9-18-17(22-16)19-11-15-3-2-10-24-15/h2-10H,11H2,1H3,(H,20,23)(H2,18,19,21,22)
InChIKeyFATUCSMHJGUQJH-UHFFFAOYSA-N
XLogP3.85
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 52947873) is N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ccnc(NCc3cccs3)n2)cc1.
What is the InChIKey of N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is FATUCSMHJGUQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12(23)20-13-4-6-14(7-5-13)21-16-8-9-18-17(22-16)19-11-15-3-2-10-24-15/h2-10H,11H2,1H3,(H,20,23)(H2,18,19,21,22).
What are the key properties of N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 339.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 52947873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).