(6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C17H15FN4OS — CID 59388886

IUPAC(6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(F)c(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C17H15FN4OS/c1-17(8-15(23)22(3)16(19)21-17)14-6-10(9-24-14)12-7-11(20-2)4-5-13(12)18/h4-7,9H,8H2,1,3H3,(H2,19,21)/t17-/m0/s1
InChIKeyIVPFBOMYGYHOQF-KRWDZBQOSA-N
MW342.40 g/mol
LogP3.50
Rot. Bonds2

About (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59388886) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59388886
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name(6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(F)c(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C17H15FN4OS/c1-17(8-15(23)22(3)16(19)21-17)14-6-10(9-24-14)12-7-11(20-2)4-5-13(12)18/h4-7,9H,8H2,1,3H3,(H2,19,21)/t17-/m0/s1
InChIKeyIVPFBOMYGYHOQF-KRWDZBQOSA-N
XLogP3.50
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59388886) is (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is [C-]#[N+]c1ccc(F)c(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is IVPFBOMYGYHOQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-17(8-15(23)22(3)16(19)21-17)14-6-10(9-24-14)12-7-11(20-2)4-5-13(12)18/h4-7,9H,8H2,1,3H3,(H2,19,21)/t17-/m0/s1.
What are the key properties of (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 342.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59388886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).