(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one

C11H13BrFN3OS — CID 89015556

IUPAC(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one
SMILESCC1C(=O)N(C)C(N)=N[C@]1(C)c1sc(F)cc1Br
InChIInChI=1S/C11H13BrFN3OS/c1-5-9(17)16(3)10(14)15-11(5,2)8-6(12)4-7(13)18-8/h4-5H,1-3H3,(H2,14,15)/t5?,11-/m0/s1
InChIKeyLLHCQYPDIITYOB-ZOHDFZEYSA-N
MW334.21 g/mol
LogP2.29
Rot. Bonds1

About (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one (PubChem CID 89015556) has the molecular formula C11H13BrFN3OS and a molecular weight of 334.21 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one
PubChem CID89015556
Molecular FormulaC11H13BrFN3OS
Molecular Weight334.21 g/mol
Exact Mass332.99
IUPAC Name(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one
SMILESCC1C(=O)N(C)C(N)=N[C@]1(C)c1sc(F)cc1Br
InChIInChI=1S/C11H13BrFN3OS/c1-5-9(17)16(3)10(14)15-11(5,2)8-6(12)4-7(13)18-8/h4-5H,1-3H3,(H2,14,15)/t5?,11-/m0/s1
InChIKeyLLHCQYPDIITYOB-ZOHDFZEYSA-N
XLogP2.29
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460578
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 67585802
(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-4-ylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59389064
(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145462313
5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
CID 59387301
(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89247644
CID 89247738
CID 89247738
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387856
N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene
CID 143378086

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one (CID 89015556) is (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one is CC1C(=O)N(C)C(N)=N[C@]1(C)c1sc(F)cc1Br.
What is the InChIKey of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one?
The InChIKey is LLHCQYPDIITYOB-ZOHDFZEYSA-N. The full InChI is InChI=1S/C11H13BrFN3OS/c1-5-9(17)16(3)10(14)15-11(5,2)8-6(12)4-7(13)18-8/h4-5H,1-3H3,(H2,14,15)/t5?,11-/m0/s1.
What are the key properties of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one has a molecular weight of 334.21 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89015556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).