(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C23H24F2N4O2S — CID 89248350

IUPAC(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(C2=CC(c3cncc(O)c3)CS2)N=C1N
InChIInChI=1S/C23H24F2N4O2S/c1-22(18-9-15(12-32-18)14-8-17(30)11-27-10-14)19(20(31)29(3)21(26)28-22)13-4-6-16(7-5-13)23(2,24)25/h4-11,15,19,30H,12H2,1-3H3,(H2,26,28)/t15?,19-,22+/m0/s1
InChIKeyZDKIRFSFIGFQQH-ORDHDVHWSA-N
MW458.53 g/mol
LogP3.94
Rot. Bonds4

About (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89248350) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89248350
Molecular FormulaC23H24F2N4O2S
Molecular Weight458.53 g/mol
Exact Mass458.16
IUPAC Name(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(C2=CC(c3cncc(O)c3)CS2)N=C1N
InChIInChI=1S/C23H24F2N4O2S/c1-22(18-9-15(12-32-18)14-8-17(30)11-27-10-14)19(20(31)29(3)21(26)28-22)13-4-6-16(7-5-13)23(2,24)25/h4-11,15,19,30H,12H2,1-3H3,(H2,26,28)/t15?,19-,22+/m0/s1
InChIKeyZDKIRFSFIGFQQH-ORDHDVHWSA-N
XLogP3.94
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 89248350) is (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(C2=CC(c3cncc(O)c3)CS2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is ZDKIRFSFIGFQQH-ORDHDVHWSA-N. The full InChI is InChI=1S/C23H24F2N4O2S/c1-22(18-9-15(12-32-18)14-8-17(30)11-27-10-14)19(20(31)29(3)21(26)28-22)13-4-6-16(7-5-13)23(2,24)25/h4-11,15,19,30H,12H2,1-3H3,(H2,26,28)/t15?,19-,22+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 458.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89248350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).