N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide

C25H24N4O2S — CID 16666649

IUPACN-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1
InChIInChI=1S/C25H24N4O2S/c1-29(17-19-5-3-2-4-6-19)24(31)23-12-11-22(32-23)21-13-15-26-25(28-21)27-20-9-7-18(8-10-20)14-16-30/h2-13,15,30H,14,16-17H2,1H3,(H,26,27,28)
InChIKeyJCKRWCVYYKBROT-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.76
Rot. Bonds8

About N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide

N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide (PubChem CID 16666649) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
PubChem CID16666649
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1
InChIInChI=1S/C25H24N4O2S/c1-29(17-19-5-3-2-4-6-19)24(31)23-12-11-22(32-23)21-13-15-26-25(28-21)27-20-9-7-18(8-10-20)14-16-30/h2-13,15,30H,14,16-17H2,1H3,(H,26,27,28)
InChIKeyJCKRWCVYYKBROT-UHFFFAOYSA-N
XLogP4.76
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide (CID 16666649) is N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1.
What is the InChIKey of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
The InChIKey is JCKRWCVYYKBROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-29(17-19-5-3-2-4-6-19)24(31)23-12-11-22(32-23)21-13-15-26-25(28-21)27-20-9-7-18(8-10-20)14-16-30/h2-13,15,30H,14,16-17H2,1H3,(H,26,27,28).
What are the key properties of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 16666649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).