(6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one

C21H18F3N3OS — CID 59386767

IUPAC(6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C(F)(F)F)c3)c3sccc3c2)N=C1N
InChIInChI=1S/C21H18F3N3OS/c1-20(11-17(28)27(2)19(25)26-20)15-9-13-6-7-29-18(13)16(10-15)12-4-3-5-14(8-12)21(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26)/t20-/m0/s1
InChIKeyPDLBAROYOJPKFO-FQEVSTJZSA-N
MW417.46 g/mol
LogP4.98
Rot. Bonds2

About (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one (PubChem CID 59386767) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
PubChem CID59386767
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C(F)(F)F)c3)c3sccc3c2)N=C1N
InChIInChI=1S/C21H18F3N3OS/c1-20(11-17(28)27(2)19(25)26-20)15-9-13-6-7-29-18(13)16(10-15)12-4-3-5-14(8-12)21(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26)/t20-/m0/s1
InChIKeyPDLBAROYOJPKFO-FQEVSTJZSA-N
XLogP4.98
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one (CID 59386767) is (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C(F)(F)F)c3)c3sccc3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
The InChIKey is PDLBAROYOJPKFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-20(11-17(28)27(2)19(25)26-20)15-9-13-6-7-29-18(13)16(10-15)12-4-3-5-14(8-12)21(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26)/t20-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one has a molecular weight of 417.46 g/mol, XLogP of 4.98, 2 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-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59386767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).