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

C18H16F7N3OS — CID 52933375

IUPAC(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)[C@@](C)(c2cc(F)ccc2F)N=C1N
InChIInChI=1S/C18H16F7N3OS/c1-18(13-9-11(19)5-8-14(13)20)15(16(29)28(2)17(26)27-18)10-3-6-12(7-4-10)30(21,22,23,24)25/h3-9,15H,1-2H3,(H2,26,27)/t15-,18+/m0/s1
InChIKeyGAVIXMALJDNPPK-MAUKXSAKSA-N
MW455.40 g/mol
LogP5.41
Rot. Bonds3

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

(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 52933375) has the molecular formula C18H16F7N3OS and a molecular weight of 455.40 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
PubChem CID52933375
Molecular FormulaC18H16F7N3OS
Molecular Weight455.40 g/mol
Exact Mass455.09
IUPAC Name(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)[C@@](C)(c2cc(F)ccc2F)N=C1N
InChIInChI=1S/C18H16F7N3OS/c1-18(13-9-11(19)5-8-14(13)20)15(16(29)28(2)17(26)27-18)10-3-6-12(7-4-10)30(21,22,23,24)25/h3-9,15H,1-2H3,(H2,26,27)/t15-,18+/m0/s1
InChIKeyGAVIXMALJDNPPK-MAUKXSAKSA-N
XLogP5.41
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.41
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-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
(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-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one
CID 52933626
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
(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
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005334
(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388920
2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388971
1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 89005133
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
CID 51351916
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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one (CID 52933375) is (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)[C@@](C)(c2cc(F)ccc2F)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one?
The InChIKey is GAVIXMALJDNPPK-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H16F7N3OS/c1-18(13-9-11(19)5-8-14(13)20)15(16(29)28(2)17(26)27-18)10-3-6-12(7-4-10)30(21,22,23,24)25/h3-9,15H,1-2H3,(H2,26,27)/t15-,18+/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 455.40 g/mol, XLogP of 5.41, 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-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 52933375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).