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

C16H16F5N3OS2 — CID 51039248

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(S(F)(F)(F)(F)F)cc3)cs2)N=C1N
InChIInChI=1S/C16H16F5N3OS2/c1-16(8-14(25)24(2)15(22)23-16)13-7-11(9-26-13)10-3-5-12(6-4-10)27(17,18,19,20)21/h3-7,9H,8H2,1-2H3,(H2,22,23)/t16-/m0/s1
InChIKeyUBNPIPUKWFDUTI-INIZCTEOSA-N
MW425.45 g/mol
LogP5.46
Rot. Bonds3

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

(6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 51039248) has the molecular formula C16H16F5N3OS2 and a molecular weight of 425.45 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID51039248
Molecular FormulaC16H16F5N3OS2
Molecular Weight425.45 g/mol
Exact Mass425.07
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(S(F)(F)(F)(F)F)cc3)cs2)N=C1N
InChIInChI=1S/C16H16F5N3OS2/c1-16(8-14(25)24(2)15(22)23-16)13-7-11(9-26-13)10-3-5-12(6-4-10)27(17,18,19,20)21/h3-7,9H,8H2,1-2H3,(H2,22,23)/t16-/m0/s1
InChIKeyUBNPIPUKWFDUTI-INIZCTEOSA-N
XLogP5.46
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{5-[(2e,4s)-2-Imino-1,4-Dimethyl-6-Oxohexahydropyrimidin-4-Yl]thiophen-3-Yl}benzonitrile
CID 11631207
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59262455
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
US10870635, Example 94
CID 122641603
US10870635, Example 89
CID 122641675
(6S)-2-amino-3,6-dimethyl-6-(4-phenylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59386913
(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11681549
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-2-ylimidazol-4-one
CID 15949920
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 15949921
(5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one
CID 25005689
(6S)-2-amino-3,6-dimethyl-6-[4-[3-(pentafluoro-lambda6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 51353431
(6S)-2-amino-3,6-dimethyl-6-[3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]phenyl]-5H-pyrimidin-4-one
CID 51353486

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 51039248) is (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(S(F)(F)(F)(F)F)cc3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is UBNPIPUKWFDUTI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16F5N3OS2/c1-16(8-14(25)24(2)15(22)23-16)13-7-11(9-26-13)10-3-5-12(6-4-10)27(17,18,19,20)21/h3-7,9H,8H2,1-2H3,(H2,22,23)/t16-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 425.45 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 51039248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).