(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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Related Compounds

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
CID 70132509
US10870635, Example 94
CID 122641603
US10870635, Example 72
CID 122641630
US10870635, Example 87
CID 122641622
US10870635, Example 1
CID 122641635
US10870635, Example 71
CID 122641653
US10870635, Example 86
CID 122641670
US10870635, Example 90
CID 122647725
US10870635, Example 80
CID 140886467
US10870635, Example 88
CID 122641641
US10870635, Example 106
CID 122641643
US10870635, Example 89
CID 122641675

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).