6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H24FN3OS — CID 175344411

IUPAC6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)[C@H](CC(C)(C)C)c1nc2cc(-c3ccnc(F)c3)sc2c(=O)[nH]1
InChIInChI=1S/C20H24FN3OS/c1-11(2)13(10-20(3,4)5)18-23-14-9-15(26-17(14)19(25)24-18)12-6-7-22-16(21)8-12/h6-9,11,13H,10H2,1-5H3,(H,23,24,25)/t13-/m0/s1
InChIKeyMZFUBEGWUIONSD-ZDUSSCGKSA-N
MW373.50 g/mol
LogP5.36
Rot. Bonds4

About 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 175344411) has the molecular formula C20H24FN3OS and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID175344411
Molecular FormulaC20H24FN3OS
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Name6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)[C@H](CC(C)(C)C)c1nc2cc(-c3ccnc(F)c3)sc2c(=O)[nH]1
InChIInChI=1S/C20H24FN3OS/c1-11(2)13(10-20(3,4)5)18-23-14-9-15(26-17(14)19(25)24-18)12-6-7-22-16(21)8-12/h6-9,11,13H,10H2,1-5H3,(H,23,24,25)/t13-/m0/s1
InChIKeyMZFUBEGWUIONSD-ZDUSSCGKSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 175344411) is 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one is CC(C)[C@H](CC(C)(C)C)c1nc2cc(-c3ccnc(F)c3)sc2c(=O)[nH]1.
What is the InChIKey of 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MZFUBEGWUIONSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24FN3OS/c1-11(2)13(10-20(3,4)5)18-23-14-9-15(26-17(14)19(25)24-18)12-6-7-22-16(21)8-12/h6-9,11,13H,10H2,1-5H3,(H,23,24,25)/t13-/m0/s1.
What are the key properties of 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 373.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 175344411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).