(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one

C18H15F8N3OS — CID 52933626

IUPAC(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2cccc(S(F)(F)(F)(F)F)c2)[C@@](C)(c2c(F)cc(F)cc2F)N=C1N
InChIInChI=1S/C18H15F8N3OS/c1-18(15-12(20)7-10(19)8-13(15)21)14(16(30)29(2)17(27)28-18)9-4-3-5-11(6-9)31(22,23,24,25)26/h3-8,14H,1-2H3,(H2,27,28)/t14-,18-/m0/s1
InChIKeyLJRISNZKAKYBSR-KSSFIOAISA-N
MW473.39 g/mol
LogP5.55
Rot. Bonds3

About (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one

(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one (PubChem CID 52933626) has the molecular formula C18H15F8N3OS and a molecular weight of 473.39 g/mol. Its IUPAC name is (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one
PubChem CID52933626
Molecular FormulaC18H15F8N3OS
Molecular Weight473.39 g/mol
Exact Mass473.08
IUPAC Name(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2cccc(S(F)(F)(F)(F)F)c2)[C@@](C)(c2c(F)cc(F)cc2F)N=C1N
InChIInChI=1S/C18H15F8N3OS/c1-18(15-12(20)7-10(19)8-13(15)21)14(16(30)29(2)17(27)28-18)9-4-3-5-11(6-9)31(22,23,24,25)26/h3-8,14H,1-2H3,(H2,27,28)/t14-,18-/m0/s1
InChIKeyLJRISNZKAKYBSR-KSSFIOAISA-N
XLogP5.55
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate
CID 88859388
(5R,6S)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015191
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005192
(5R,6S)-2-amino-6-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 145461152
(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89247644
(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460578
2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388971
4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
CID 70135047

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one (CID 52933626) is (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2cccc(S(F)(F)(F)(F)F)c2)[C@@](C)(c2c(F)cc(F)cc2F)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one?
The InChIKey is LJRISNZKAKYBSR-KSSFIOAISA-N. The full InChI is InChI=1S/C18H15F8N3OS/c1-18(15-12(20)7-10(19)8-13(15)21)14(16(30)29(2)17(27)28-18)9-4-3-5-11(6-9)31(22,23,24,25)26/h3-8,14H,1-2H3,(H2,27,28)/t14-,18-/m0/s1.
What are the key properties of (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one?
(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one has a molecular weight of 473.39 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 52933626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).