3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol

C15H15N3OS — CID 42641072

IUPAC3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1ccnc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C15H15N3OS/c19-9-3-7-16-14-6-8-17-15(18-14)13-10-11-4-1-2-5-12(11)20-13/h1-2,4-6,8,10,19H,3,7,9H2,(H,16,17,18)
InChIKeyVSVVIIHFPQEVHZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.15
Rot. Bonds5

About 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol

3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 42641072) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID42641072
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1ccnc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C15H15N3OS/c19-9-3-7-16-14-6-8-17-15(18-14)13-10-11-4-1-2-5-12(11)20-13/h1-2,4-6,8,10,19H,3,7,9H2,(H,16,17,18)
InChIKeyVSVVIIHFPQEVHZ-UHFFFAOYSA-N
XLogP3.15
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol (CID 42641072) is 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol is OCCCNc1ccnc(-c2cc3ccccc3s2)n1.
What is the InChIKey of 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is VSVVIIHFPQEVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-9-3-7-16-14-6-8-17-15(18-14)13-10-11-4-1-2-5-12(11)20-13/h1-2,4-6,8,10,19H,3,7,9H2,(H,16,17,18).
What are the key properties of 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol?
3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 285.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 42641072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).