N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide

C25H24N4O2S — CID 59468621

IUPACN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N(C)Cc4ccccc4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-17(30)19-9-6-10-20(15-19)27-25-26-14-13-21(28-25)22-11-12-23(32-22)24(31)29(2)16-18-7-4-3-5-8-18/h3-15,17,30H,16H2,1-2H3,(H,26,27,28)
InChIKeyUWBRFPBAGAPRSU-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.27
Rot. Bonds7

About N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide

N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide (PubChem CID 59468621) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
PubChem CID59468621
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N(C)Cc4ccccc4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-17(30)19-9-6-10-20(15-19)27-25-26-14-13-21(28-25)22-11-12-23(32-22)24(31)29(2)16-18-7-4-3-5-8-18/h3-15,17,30H,16H2,1-2H3,(H,26,27,28)
InChIKeyUWBRFPBAGAPRSU-UHFFFAOYSA-N
XLogP5.27
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide (CID 59468621) is N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N(C)Cc4ccccc4)s3)n2)c1.
What is the InChIKey of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
The InChIKey is UWBRFPBAGAPRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17(30)19-9-6-10-20(15-19)27-25-26-14-13-21(28-25)22-11-12-23(32-22)24(31)29(2)16-18-7-4-3-5-8-18/h3-15,17,30H,16H2,1-2H3,(H,26,27,28).
What are the key properties of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide?
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 59468621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).