(6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one

C21H18FN3OS — CID 122641679

IUPAC(6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1F
InChIInChI=1S/C21H18FN3OS/c1-4-5-12-6-8-16-18(19(12)22)14-10-13(7-9-15(14)27-16)21(2)11-17(26)25(3)20(23)24-21/h6-10H,11H2,1-3H3,(H2,23,24)/t21-/m0/s1
InChIKeyQVSJMNTWKMFCER-NRFANRHFSA-N
MW379.46 g/mol
LogP3.96
Rot. Bonds1

About (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 122641679) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID122641679
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name(6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1F
InChIInChI=1S/C21H18FN3OS/c1-4-5-12-6-8-16-18(19(12)22)14-10-13(7-9-15(14)27-16)21(2)11-17(26)25(3)20(23)24-21/h6-10H,11H2,1-3H3,(H2,23,24)/t21-/m0/s1
InChIKeyQVSJMNTWKMFCER-NRFANRHFSA-N
XLogP3.96
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.96
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

US10870635, Example 94
CID 122641603
US10870635, Example 72
CID 122641630
US10870635, Example 105
CID 122641684
US10870635, Example 79
CID 122641609
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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 122641679) is (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CC#Cc1ccc2sc3ccc([C@]4(C)CC(=O)N(C)C(N)=N4)cc3c2c1F.
What is the InChIKey of (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is QVSJMNTWKMFCER-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-4-5-12-6-8-16-18(19(12)22)14-10-13(7-9-15(14)27-16)21(2)11-17(26)25(3)20(23)24-21/h6-10H,11H2,1-3H3,(H2,23,24)/t21-/m0/s1.
What are the key properties of (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 379.46 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(9-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 122641679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).