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

C15H15N3OS — CID 42641070

IUPAC(2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1ccnc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C15H15N3OS/c1-10(19)9-17-14-6-7-16-15(18-14)13-8-11-4-2-3-5-12(11)20-13/h2-8,10,19H,9H2,1H3,(H,16,17,18)/t10-/m0/s1
InChIKeyPNOTYLCQWSVNMZ-JTQLQIEISA-N
MW285.37 g/mol
LogP3.15
Rot. Bonds4

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

(2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 42641070) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol
PubChem CID42641070
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name(2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1ccnc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C15H15N3OS/c1-10(19)9-17-14-6-7-16-15(18-14)13-8-11-4-2-3-5-12(11)20-13/h2-8,10,19H,9H2,1H3,(H,16,17,18)/t10-/m0/s1
InChIKeyPNOTYLCQWSVNMZ-JTQLQIEISA-N
XLogP3.15
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol (CID 42641070) is (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol is C[C@H](O)CNc1ccnc(-c2cc3ccccc3s2)n1.
What is the InChIKey of (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is PNOTYLCQWSVNMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10(19)9-17-14-6-7-16-15(18-14)13-8-11-4-2-3-5-12(11)20-13/h2-8,10,19H,9H2,1H3,(H,16,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol?
(2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 285.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 42641070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).