(6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C19H17FN4OS — CID 59387818

IUPAC(6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)nc3)c3sccc3c2)N=C1N
InChIInChI=1S/C19H17FN4OS/c1-19(9-16(25)24(2)18(21)23-19)13-7-11-5-6-26-17(11)14(8-13)12-3-4-15(20)22-10-12/h3-8,10H,9H2,1-2H3,(H2,21,23)/t19-/m0/s1
InChIKeyUYSLACPYSJAXJM-IBGZPJMESA-N
MW368.44 g/mol
LogP3.49
Rot. Bonds2

About (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387818) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387818
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name(6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)nc3)c3sccc3c2)N=C1N
InChIInChI=1S/C19H17FN4OS/c1-19(9-16(25)24(2)18(21)23-19)13-7-11-5-6-26-17(11)14(8-13)12-3-4-15(20)22-10-12/h3-8,10H,9H2,1-2H3,(H2,21,23)/t19-/m0/s1
InChIKeyUYSLACPYSJAXJM-IBGZPJMESA-N
XLogP3.49
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387818) is (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)nc3)c3sccc3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is UYSLACPYSJAXJM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17FN4OS/c1-19(9-16(25)24(2)18(21)23-19)13-7-11-5-6-26-17(11)14(8-13)12-3-4-15(20)22-10-12/h3-8,10H,9H2,1-2H3,(H2,21,23)/t19-/m0/s1.
What are the key properties of (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 368.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[7-(6-fluoro-3-pyridinyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).