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

C18H18F5N3OS — CID 51353486

IUPAC(6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3ccc(S(F)(F)(F)(F)F)cc3)c2)N=C1N
InChIInChI=1S/C18H18F5N3OS/c1-18(11-16(27)26(2)17(24)25-18)14-5-3-4-13(10-14)12-6-8-15(9-7-12)28(19,20,21,22)23/h3-10H,11H2,1-2H3,(H2,24,25)/t18-/m0/s1
InChIKeyPJJWCDTXECIXLO-SFHVURJKSA-N
MW419.42 g/mol
LogP5.40
Rot. Bonds3

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

(6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one (PubChem CID 51353486) has the molecular formula C18H18F5N3OS and a molecular weight of 419.42 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one
PubChem CID51353486
Molecular FormulaC18H18F5N3OS
Molecular Weight419.42 g/mol
Exact Mass419.11
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3ccc(S(F)(F)(F)(F)F)cc3)c2)N=C1N
InChIInChI=1S/C18H18F5N3OS/c1-18(11-16(27)26(2)17(24)25-18)14-5-3-4-13(10-14)12-6-8-15(9-7-12)28(19,20,21,22)23/h3-10H,11H2,1-2H3,(H2,24,25)/t18-/m0/s1
InChIKeyPJJWCDTXECIXLO-SFHVURJKSA-N
XLogP5.40
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one (CID 51353486) is (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cccc(-c3ccc(S(F)(F)(F)(F)F)cc3)c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one?
The InChIKey is PJJWCDTXECIXLO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18F5N3OS/c1-18(11-16(27)26(2)17(24)25-18)14-5-3-4-13(10-14)12-6-8-15(9-7-12)28(19,20,21,22)23/h3-10H,11H2,1-2H3,(H2,24,25)/t18-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one has a molecular weight of 419.42 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 51353486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).