(5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one

C17H15BrF3N3O2S — CID 59386997

IUPAC(5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2sccc2Br)N=C1N
InChIInChI=1S/C17H15BrF3N3O2S/c1-16(13-11(18)7-8-27-13)12(14(25)24(2)15(22)23-16)9-3-5-10(6-4-9)26-17(19,20)21/h3-8,12H,1-2H3,(H2,22,23)/t12-,16-/m0/s1
InChIKeyVOCDFSCTWJOTJD-LRDDRELGSA-N
MW462.29 g/mol
LogP4.19
Rot. Bonds3

About (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one

(5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one (PubChem CID 59386997) has the molecular formula C17H15BrF3N3O2S and a molecular weight of 462.29 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
PubChem CID59386997
Molecular FormulaC17H15BrF3N3O2S
Molecular Weight462.29 g/mol
Exact Mass461.00
IUPAC Name(5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2sccc2Br)N=C1N
InChIInChI=1S/C17H15BrF3N3O2S/c1-16(13-11(18)7-8-27-13)12(14(25)24(2)15(22)23-16)9-3-5-10(6-4-9)26-17(19,20)21/h3-8,12H,1-2H3,(H2,22,23)/t12-,16-/m0/s1
InChIKeyVOCDFSCTWJOTJD-LRDDRELGSA-N
XLogP4.19
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one (CID 59386997) is (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2sccc2Br)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
The InChIKey is VOCDFSCTWJOTJD-LRDDRELGSA-N. The full InChI is InChI=1S/C17H15BrF3N3O2S/c1-16(13-11(18)7-8-27-13)12(14(25)24(2)15(22)23-16)9-3-5-10(6-4-9)26-17(19,20)21/h3-8,12H,1-2H3,(H2,22,23)/t12-,16-/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one has a molecular weight of 462.29 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59386997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).