(6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one

C21H16F3N3OS — CID 122647715

IUPAC(6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CC(F)(F)F)cc4c3c2)N=C1N
InChIInChI=1S/C21H16F3N3OS/c1-20(11-18(28)27(2)19(25)26-20)13-4-6-17-15(10-13)14-9-12(3-5-16(14)29-17)7-8-21(22,23)24/h3-6,9-10H,11H2,1-2H3,(H2,25,26)/t20-/m0/s1
InChIKeyDALQENJDZFCNJQ-FQEVSTJZSA-N
MW415.44 g/mol
LogP4.36
Rot. Bonds1

About (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 122647715) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID122647715
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CC(F)(F)F)cc4c3c2)N=C1N
InChIInChI=1S/C21H16F3N3OS/c1-20(11-18(28)27(2)19(25)26-20)13-4-6-17-15(10-13)14-9-12(3-5-16(14)29-17)7-8-21(22,23)24/h3-6,9-10H,11H2,1-2H3,(H2,25,26)/t20-/m0/s1
InChIKeyDALQENJDZFCNJQ-FQEVSTJZSA-N
XLogP4.36
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one (CID 122647715) is (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#CC(F)(F)F)cc4c3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is DALQENJDZFCNJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-20(11-18(28)27(2)19(25)26-20)13-4-6-17-15(10-13)14-9-12(3-5-16(14)29-17)7-8-21(22,23)24/h3-6,9-10H,11H2,1-2H3,(H2,25,26)/t20-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 415.44 g/mol, XLogP of 4.36, 1 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-[8-(3,3,3-trifluoroprop-1-ynyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 122647715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).