5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide

C21H24N4O2S — CID 59468526

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N(C)C(C)C)cs3)n2)c1
InChIInChI=1S/C21H24N4O2S/c1-13(2)25(4)20(27)16-11-19(28-12-16)18-8-9-22-21(24-18)23-17-7-5-6-15(10-17)14(3)26/h5-14,26H,1-4H3,(H,22,23,24)
InChIKeyKXGGBUNEBHYBJS-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.48
Rot. Bonds6

About 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide (PubChem CID 59468526) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
PubChem CID59468526
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N(C)C(C)C)cs3)n2)c1
InChIInChI=1S/C21H24N4O2S/c1-13(2)25(4)20(27)16-11-19(28-12-16)18-8-9-22-21(24-18)23-17-7-5-6-15(10-17)14(3)26/h5-14,26H,1-4H3,(H,22,23,24)
InChIKeyKXGGBUNEBHYBJS-UHFFFAOYSA-N
XLogP4.48
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide (CID 59468526) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide is CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N(C)C(C)C)cs3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
The InChIKey is KXGGBUNEBHYBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13(2)25(4)20(27)16-11-19(28-12-16)18-8-9-22-21(24-18)23-17-7-5-6-15(10-17)14(3)26/h5-14,26H,1-4H3,(H,22,23,24).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 59468526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).