(6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

C22H19F2N3OS — CID 122641684

IUPAC(6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(CC(F)F)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H19F2N3OS/c1-3-4-13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)22(2)11-20(28)27(12-19(23)24)21(25)26-22/h5-10,19H,11-12H2,1-2H3,(H2,25,26)/t22-/m0/s1
InChIKeyWOTUUUZFIWUIGA-QFIPXVFZSA-N
MW411.48 g/mol
LogP4.45
Rot. Bonds3

About (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one

(6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 122641684) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID122641684
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Name(6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(CC(F)F)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H19F2N3OS/c1-3-4-13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)22(2)11-20(28)27(12-19(23)24)21(25)26-22/h5-10,19H,11-12H2,1-2H3,(H2,25,26)/t22-/m0/s1
InChIKeyWOTUUUZFIWUIGA-QFIPXVFZSA-N
XLogP4.45
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.45
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-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one (CID 122641684) is (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is CC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(CC(F)F)C(N)=N4)cc3c2c1.
What is the InChIKey of (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is WOTUUUZFIWUIGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c1-3-4-13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)22(2)11-20(28)27(12-19(23)24)21(25)26-22/h5-10,19H,11-12H2,1-2H3,(H2,25,26)/t22-/m0/s1.
What are the key properties of (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 411.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3-(2,2-difluoroethyl)-6-methyl-6-(8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 122641684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).