(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one

C16H15BrFN3O2S — CID 145460578

IUPAC(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(F)c(O)c2)[C@@](C)(c2sccc2Br)N=C1N
InChIInChI=1S/C16H15BrFN3O2S/c1-16(13-9(17)5-6-24-13)12(14(23)21(2)15(19)20-16)8-3-4-10(18)11(22)7-8/h3-7,12,22H,1-2H3,(H2,19,20)/t12?,16-/m0/s1
InChIKeySTRIWPLAVDCZBN-INSVYWFGSA-N
MW412.28 g/mol
LogP3.14
Rot. Bonds2

About (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 145460578) has the molecular formula C16H15BrFN3O2S and a molecular weight of 412.28 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID145460578
Molecular FormulaC16H15BrFN3O2S
Molecular Weight412.28 g/mol
Exact Mass411.01
IUPAC Name(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(F)c(O)c2)[C@@](C)(c2sccc2Br)N=C1N
InChIInChI=1S/C16H15BrFN3O2S/c1-16(13-9(17)5-6-24-13)12(14(23)21(2)15(19)20-16)8-3-4-10(18)11(22)7-8/h3-7,12,22H,1-2H3,(H2,19,20)/t12?,16-/m0/s1
InChIKeySTRIWPLAVDCZBN-INSVYWFGSA-N
XLogP3.14
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-3,5,6-trimethyl-5H-pyrimidin-4-one
CID 89015556
CID 89247960
CID 89247960
(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89247644
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
(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-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one
CID 52933626
(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-6-(4-aminothiophen-2-yl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248104
(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145462313
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460959
(5R,6S)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015191

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 145460578) is (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C(c2ccc(F)c(O)c2)[C@@](C)(c2sccc2Br)N=C1N.
What is the InChIKey of (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is STRIWPLAVDCZBN-INSVYWFGSA-N. The full InChI is InChI=1S/C16H15BrFN3O2S/c1-16(13-9(17)5-6-24-13)12(14(23)21(2)15(19)20-16)8-3-4-10(18)11(22)7-8/h3-7,12,22H,1-2H3,(H2,19,20)/t12?,16-/m0/s1.
What are the key properties of (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 412.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(3-bromothiophen-2-yl)-5-(4-fluoro-3-hydroxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 145460578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).