[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone

C21H22N4O3S — CID 58110263

IUPAC[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone
SMILESCC(O)c1ccc(Nc2nccc(-c3cc(C(=O)N4CCOCC4)cs3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-14(26)15-2-4-17(5-3-15)23-21-22-7-6-18(24-21)19-12-16(13-29-19)20(27)25-8-10-28-11-9-25/h2-7,12-14,26H,8-11H2,1H3,(H,22,23,24)
InChIKeyAINSZMYEHLRMMD-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.47
Rot. Bonds5

About [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone

[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone (PubChem CID 58110263) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone
PubChem CID58110263
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone
SMILESCC(O)c1ccc(Nc2nccc(-c3cc(C(=O)N4CCOCC4)cs3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-14(26)15-2-4-17(5-3-15)23-21-22-7-6-18(24-21)19-12-16(13-29-19)20(27)25-8-10-28-11-9-25/h2-7,12-14,26H,8-11H2,1H3,(H,22,23,24)
InChIKeyAINSZMYEHLRMMD-UHFFFAOYSA-N
XLogP3.47
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone (CID 58110263) is [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone is CC(O)c1ccc(Nc2nccc(-c3cc(C(=O)N4CCOCC4)cs3)n2)cc1.
What is the InChIKey of [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone?
The InChIKey is AINSZMYEHLRMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14(26)15-2-4-17(5-3-15)23-21-22-7-6-18(24-21)19-12-16(13-29-19)20(27)25-8-10-28-11-9-25/h2-7,12-14,26H,8-11H2,1H3,(H,22,23,24).
What are the key properties of [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone?
[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone has a molecular weight of 410.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58110263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).